Molecule:100671: Difference between revisions

InChI	1S/C44H28N4O8.ClH.Fe/c49-29-5-1-6-30(50)41(29)37-21-13-15-23(45-21)38(42-31(51)7-2-8-32(42)52)25-17-19-27(47-25)40(44-35(55)11-4-12-36(44)56)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53)9-3-10-34(43)54;;/h1-20H,(H8-2,45,46,47,48,49,50,51,52,53,54,55,56);1H;/q-2;;+3/p-1/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+;;
InChI-Key	JQYRTQVHCKLBTL-YQGGSDPOSA-M
SMILES	C1C2C(C3C(O)=CC=CC=3O)=C3N4[Fe](Cl)56~N7C(=C(C8C(O)=CC=CC=8O)C8N5C(C(C5C(O)=CC=CC=5O)=C(N=2~6)C=1)=CC=8)C=CC=7C(=C4C=C3)C1C(O)=CC=CC=1O

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Fe(DHPP)Cl
Trivialname	n/a
Exact mass	831.094504036
Molecular formula	C44H28ClFeN4O8
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Revision as of 10:20, 10 May 2024

‎

Fe(DHPP)Cl

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

topic

publication

Promoting photocatalytic CO2 reduction with a molecular copper purpurin chromophore
Photocatalytic CO2 reduction with aminoanthraquinone organic dyes
Selective and Efficient Photocatalytic CO2 Reduction to CO Using Visible Light and an Iron-Based Homogeneous Catalyst
Visible-light-driven methane formation from CO2 with a molecular iron catalyst

investigation

other

Investigation Import From File

@@ Line 3: / Line 3: @@
 |moleculeKey=JQYRTQVHCKLBTL-YQGGSDPOSA-M
 |molOrRxn=
-   -INDIGO-01262316022D
+   -INDIGO-05102411192D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 9: / Line 9: @@
 M  V30 COUNTS 58 69 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 N 6.98772 -6.7701 0.0 0
+M  V30 1 C 5.63617 -7.01572 0.0 0
-M  V30 2 C 7.80607 -7.37551 0.0 0
+M  V30 2 C 6.31968 -7.68753 0.0 0
-M  V30 3 C 7.51066 -8.30641 0.0 0
+M  V30 3 C 7.24259 -7.18012 0.0 0
-M  V30 4 C 6.49388 -8.31487 0.0 0
+M  V30 4 N 7.09189 -6.25401 0.0 0
-M  V30 5 C 6.16893 -7.37025 0.0 0
+M  V30 5 C 6.09178 -6.08441 0.0 0
-M  V30 6 C 6.10232 -3.40916 0.0 0
+M  V30 6 C 6.34788 -2.72927 0.0 0
-M  V30 7 C 6.44675 -2.53661 0.0 0
+M  V30 7 C 5.64067 -3.44888 0.0 0
-M  V30 8 C 7.41478 -2.56299 0.0 0
+M  V30 8 C 6.07618 -4.30099 0.0 0
-M  V30 9 C 7.69742 -3.45888 0.0 0
+M  V30 9 N 7.03759 -4.11439 0.0 0
-M  V30 10 N 6.89204 -4.05852 0.0 0
+M  V30 10 C 7.24309 -3.14948 0.0 0
-M  V30 11 C 9.08699 -4.58435 0.0 0
+M  V30 11 C 5.62057 -5.2325 0.0 0
-M  V30 12 C 10.0503 -4.7827 0.0 0
+M  V30 12 C 10.5976 -3.33428 0.0 0
-M  V30 13 C 10.1105 -5.73375 0.0 0
+M  V30 13 C 9.91412 -2.66247 0.0 0
-M  V30 14 C 9.17226 -6.06686 0.0 0
+M  V30 14 C 8.99081 -3.13418 0.0 0
-M  V30 15 N 8.59884 -5.34847 0.0 0
+M  V30 15 N 9.17791 -4.13129 0.0 0
-M  V30 16 C 4.64465 -4.5018 0.0 0
+M  V30 16 C 10.1064 -4.26599 0.0 0
-M  V30 17 N 5.15986 -5.26196 0.0 0
+M  V30 17 C 9.95772 -7.65583 0.0 0
-M  V30 18 C 4.62597 -5.99495 0.0 0
+M  V30 18 C 10.6294 -6.97212 0.0 0
-M  V30 19 C 3.64856 -5.69087 0.0 0
+M  V30 19 C 10.1574 -6.01331 0.0 0
-M  V30 20 C 3.68534 -4.71739 0.0 0
+M  V30 20 N 9.16061 -6.23601 0.0 0
-M  V30 21 C 5.0256 -7.04334 0.0 0
+M  V30 21 C 8.99071 -7.20052 0.0 0
-M  V30 22 C 8.87109 -7.05607 0.0 0
+M  V30 22 C 8.1386 -7.67163 0.0 0
-M  V30 23 C 8.72924 -3.68784 0.0 0
+M  V30 23 C 10.6136 -5.1532 0.0 0
-M  V30 24 C 5.0393 -3.60776 0.0 0
+M  V30 24 C 8.13038 -1.67807 0.0 0
-M  V30 25 C 4.4184 -2.82387 0.0 0
+M  V30 25 C 7.26381 -0.180413 0.0 0
-M  V30 26 C 9.37707 -2.92606 0.0 0
+M  V30 26 C 7.26355 -1.17805 0.0 0
-M  V30 27 C 9.57674 -7.76464 0.0 0
+M  V30 27 C 8.13032 0.32064 0.0 0
-M  V30 28 C 4.34943 -7.78009 0.0 0
+M  V30 28 C 9.00036 -1.17502 0.0 0
-M  V30 29 C 3.90319 -9.45186 0.0 0
+M  V30 29 C 8.99389 -0.174964 0.0 0
-M  V30 30 C 4.60881 -8.7466 0.0 0
+M  V30 30 C 8.1307 -2.67807 0.0 0
-M  V30 31 C 2.93618 -9.19344 0.0 0
+M  V30 31 O 6.39755 -1.6781 0.0 0
-M  V30 32 C 3.37855 -7.52064 0.0 0
+M  V30 32 O 9.86816 -1.67193 0.0 0
-M  V30 33 C 2.67598 -8.23235 0.0 0
+M  V30 33 C 11.6135 -5.13737 0.0 0
-M  V30 34 C 11.2485 -8.21089 0.0 0
+M  V30 34 Fe 8.025 -5.2 0.0 0
-M  V30 35 C 10.5433 -7.50527 0.0 0
+M  V30 35 C 13.1112 -4.27079 0.0 0
-M  V30 36 C 10.9901 -9.17789 0.0 0
+M  V30 36 C 12.1135 -4.27053 0.0 0
-M  V30 37 C 9.31729 -8.73552 0.0 0
+M  V30 37 C 13.6122 -5.1373 0.0 0
-M  V30 38 C 10.029 -9.43809 0.0 0
+M  V30 38 C 12.1166 -6.00734 0.0 0
-M  V30 39 C 9.82331 -1.25429 0.0 0
+M  V30 39 C 13.1166 -6.00088 0.0 0
-M  V30 40 C 9.11769 -1.95954 0.0 0
+M  V30 40 C 4.62089 -5.25767 0.0 0
-M  V30 41 C 10.7903 -1.5127 0.0 0
+M  V30 41 C 8.14026 -8.67162 0.0 0
-M  V30 42 C 10.3479 -3.18551 0.0 0
+M  V30 42 C 3.12323 -6.12424 0.0 0
-M  V30 43 C 11.0505 -2.47379 0.0 0
+M  V30 43 C 4.12087 -6.1245 0.0 0
-M  V30 44 C 2.74663 -2.37763 0.0 0
+M  V30 44 C 2.62218 -5.25774 0.0 0
-M  V30 45 C 3.45188 -3.08325 0.0 0
+M  V30 45 C 4.11784 -4.3877 0.0 0
-M  V30 46 C 3.00504 -1.41062 0.0 0
+M  V30 46 C 3.11778 -4.39416 0.0 0
-M  V30 47 C 4.67784 -1.853 0.0 0
+M  V30 47 C 9.00683 -10.1693 0.0 0
-M  V30 48 C 3.96613 -1.15042 0.0 0
+M  V30 48 C 9.00709 -9.17165 0.0 0
-M  V30 49 O 5.64284 -1.59073 0.0 0
+M  V30 49 C 8.14033 -10.6703 0.0 0
-M  V30 50 O 3.19312 -4.04919 0.0 0
+M  V30 50 C 7.27029 -9.17468 0.0 0
-M  V30 51 O 3.11629 -6.55564 0.0 0
+M  V30 51 C 7.27675 -10.1747 0.0 0
-M  V30 52 O 5.57475 -9.00537 0.0 0
+M  V30 52 O 9.87309 -8.6716 0.0 0
-M  V30 53 O 8.35229 -8.99778 0.0 0
+M  V30 53 O 6.40248 -8.67777 0.0 0
-M  V30 54 O 10.802 -6.53932 0.0 0
+M  V30 54 O 4.61474 -3.51989 0.0 0
-M  V30 55 O 10.6102 -4.1505 0.0 0
+M  V30 55 O 4.62092 -6.9905 0.0 0
-M  V30 56 O 8.15175 -1.70078 0.0 0
+M  V30 56 O 11.6135 -3.40454 0.0 0
-M  V30 57 Fe 6.95 -5.3 0.0 0
+M  V30 57 O 11.6196 -6.87514 0.0 0
-M  V30 58 Cl 7.65 -4.65 0.0 0
+M  V30 58 Cl 8.025 -6.125 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 1 1 2
+M  V30 1 2 1 2
 M  V30 2 1 2 3
-M  V30 3 2 3 4
+M  V30 3 1 3 4
-M  V30 4 1 4 5
+M  V30 4 2 4 5
-M  V30 5 1 5 1
+M  V30 5 1 1 5
-M  V30 6 2 6 7
+M  V30 6 1 5 11
-M  V30 7 1 7 8
+M  V30 7 2 3 22
-M  V30 8 2 8 9
+M  V30 8 2 6 7
-M  V30 9 1 9 10
+M  V30 9 1 7 8
-M  V30 10 1 10 6
+M  V30 10 1 8 9
-M  V30 11 1 11 12
+M  V30 11 1 9 10
-M  V30 12 2 12 13
+M  V30 12 1 6 10
-M  V30 13 1 13 14
+M  V30 13 2 8 11
-M  V30 14 2 14 15
+M  V30 14 2 12 13
-M  V30 15 1 15 11
+M  V30 15 1 13 14
-M  V30 16 1 16 17
+M  V30 16 2 14 15
-M  V30 17 2 17 18
+M  V30 17 1 15 16
-M  V30 18 1 18 19
+M  V30 18 1 12 16
-M  V30 19 2 19 20
+M  V30 19 2 16 23
-M  V30 20 1 20 16
+M  V30 20 1 17 18
-M  V30 21 1 18 21
+M  V30 21 2 18 19
-M  V30 22 2 21 5
+M  V30 22 1 19 20
-M  V30 23 2 2 22
+M  V30 23 1 20 21
-M  V30 24 1 14 22
+M  V30 24 2 17 21
-M  V30 25 2 11 23
+M  V30 25 1 21 22
-M  V30 26 1 23 9
+M  V30 26 1 19 23
-M  V30 27 2 16 24
+M  V30 27 2 26 24
-M  V30 28 1 24 6
+M  V30 28 2 27 25
-M  V30 29 1 24 25
+M  V30 29 1 24 28
-M  V30 30 1 23 26
+M  V30 30 1 25 26
-M  V30 31 1 22 27
+M  V30 31 2 28 29
-M  V30 32 1 21 28
+M  V30 32 1 29 27
-M  V30 33 2 30 28
+M  V30 33 1 30 24
-M  V30 34 2 31 29
+M  V30 34 1 14 30
-M  V30 35 1 28 32
+M  V30 35 2 10 30
-M  V30 36 1 29 30
+M  V30 36 1 26 31
-M  V30 37 2 32 33
+M  V30 37 1 28 32
-M  V30 38 1 33 31
+M  V30 38 1 23 33
-M  V30 39 2 35 27
+M  V30 39 1 9 34
-M  V30 40 2 36 34
+M  V30 40 1 34 20
-M  V30 41 1 27 37
+M  V30 41 8 4 34
-M  V30 42 1 34 35
+M  V30 42 8 34 15
-M  V30 43 2 37 38
+M  V30 43 2 36 33
-M  V30 44 1 38 36
+M  V30 44 2 37 35
-M  V30 45 2 40 26
+M  V30 45 1 33 38
-M  V30 46 2 41 39
+M  V30 46 1 35 36
-M  V30 47 1 26 42
+M  V30 47 2 38 39
-M  V30 48 1 39 40
+M  V30 48 1 39 37
-M  V30 49 2 42 43
+M  V30 49 1 11 40
-M  V30 50 1 43 41
+M  V30 50 1 22 41
-M  V30 51 2 45 25
+M  V30 51 2 43 40
-M  V30 52 2 46 44
+M  V30 52 2 44 42
-M  V30 53 1 25 47
+M  V30 53 1 40 45
-M  V30 54 1 44 45
+M  V30 54 1 42 43
-M  V30 55 2 47 48
+M  V30 55 2 45 46
-M  V30 56 1 48 46
+M  V30 56 1 46 44
-M  V30 57 1 47 49
+M  V30 57 2 48 41
-M  V30 58 1 45 50
+M  V30 58 2 49 47
-M  V30 59 1 32 51
+M  V30 59 1 41 50
-M  V30 60 1 30 52
+M  V30 60 1 47 48
-M  V30 61 1 37 53
+M  V30 61 2 50 51
-M  V30 62 1 35 54
+M  V30 62 1 51 49
-M  V30 63 1 42 55
+M  V30 63 1 48 52
-M  V30 64 1 40 56
+M  V30 64 1 50 53
-M  V30 65 10 17 57
+M  V30 65 1 45 54
-M  V30 66 10 15 57
+M  V30 66 1 43 55
-M  V30 67 8 10 57
+M  V30 67 1 36 56
-M  V30 68 8 1 57
+M  V30 68 1 38 57
-M  V30 69 8 58 57
+M  V30 69 1 58 34
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=N12~[Fe](~Cl)34~N5C6C(C7C(O)=CC=CC=7O)=C7C=CC(C(C8C(O)=CC=CC=8O)=C1C=CC2=C(C1C(O)=CC=CC=1O)C1=N3C(=C(C2C(O)=CC=CC=2O)C5=CC=6)C=C1)=N74
+|smiles=C1C2C(C3C(O)=CC=CC=3O)=C3N4[Fe](Cl)56~N7C(=C(C8C(O)=CC=CC=8O)C8N5C(C(C5C(O)=CC=CC=5O)=C(N=2~6)C=1)=CC=8)C=CC=7C(=C4C=C3)C1C(O)=CC=CC=1O
 |inchi=1S/C44H28N4O8.ClH.Fe/c49-29-5-1-6-30(50)41(29)37-21-13-15-23(45-21)38(42-31(51)7-2-8-32(42)52)25-17-19-27(47-25)40(44-35(55)11-4-12-36(44)56)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53)9-3-10-34(43)54;;/h1-20H,(H8-2,45,46,47,48,49,50,51,52,53,54,55,56);1H;/q-2;;+3/p-1/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+;;
 |inchikey=JQYRTQVHCKLBTL-YQGGSDPOSA-M
@@ Line 147: / Line 147: @@
 |height=200px
 |float=none
-|molecularMass=
+|molecularMass=831.094504036
-|molecularFormula=
+|molecularFormula=C<sub>44</sub>H<sub>28</sub>ClFeN<sub>4</sub>O<sub>8</sub>
 |trivialname=
 |synonyms=

Molecule:100671: Difference between revisions

Revision as of 10:20, 10 May 2024

Molecule is used on following pages

Current site

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