Molecule:100501: Difference between revisions

InChI	1S/C44H28N4.ClH.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28H;1H;/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChI-Key	ZDYSAMCSFRQDMN-YKKPBKTHSA-M
SMILES	C1C=CC(C2C3=N4~[Fe+3]56~N7C(=C(C8[N-]~5C(C(=C4C=C3)C3C=CC=CC=3)=CC=8)C3C=CC=CC=3)C=CC=7C(=C3[N-]~6C=2C=C3)C2C=CC=CC=2)=CC=1.[Cl-]

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Fe(PP)Cl
Trivialname	n/a
Exact mass	703.135187076
Molecular formula	C44H28ClFeN4
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 14:44, 6 September 2024

‎

Fe(PP)Cl

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Click here to show SMILES and InChI.

‎

@@ Line 2: / Line 2: @@
 |abbrev=Fe(PP)Cl
 |moleculeKey=ZDYSAMCSFRQDMN-YKKPBKTHSA-M
-|molOrRxn=-INDIGO-01262316052D
+|molOrRxn=
+  -INDIGO-07072219252D
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 50 61 0 0 0
+M  V30 COUNTS 50 60 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 4.39231 -4.81889 0.0 0
+M  V30 1 C 3.68671 3.81803 0.0 0
-M  V30 2 N 4.95588 -5.58156 0.0 0
+M  V30 2 C -3.94934 3.81803 0.0 0
-M  V30 3 C 4.36005 -6.33587 0.0 0
+M  V30 3 C 3.68671 -3.81803 0.0 0
-M  V30 4 C 3.45956 -6.03175 0.0 0
+M  V30 4 C -3.94934 -3.81803 0.0 0
-M  V30 5 C 3.4812 -5.08264 0.0 0
+M  V30 5 C 3.94131 2.86787 0.0 0
-M  V30 6 C 8.62253 -4.67479 0.0 0
+M  V30 6 C 2.73656 4.07262 0.0 0
-M  V30 7 C 9.59815 -4.99474 0.0 0
+M  V30 7 C -2.99919 4.07262 0.0 0
-M  V30 8 C 9.55852 -6.00916 0.0 0
+M  V30 8 C -4.20394 2.86787 0.0 0
-M  V30 9 C 8.55856 -6.26461 0.0 0
+M  V30 9 C 2.73656 -4.07262 0.0 0
-M  V30 10 N 8.01574 -5.44533 0.0 0
+M  V30 10 C 3.94131 -2.86787 0.0 0
-M  V30 11 C 6.82229 -2.49801 0.0 0
+M  V30 11 C -4.20394 -2.86787 0.0 0
-M  V30 12 C 7.20545 -3.42071 0.0 0
+M  V30 12 C -2.99919 -4.07262 0.0 0
-M  V30 13 N 6.45113 -4.08497 0.0 0
+M  V30 13 C 3.24574 2.17231 0.0 0
-M  V30 14 C 5.61066 -3.54753 0.0 0
+M  V30 14 C 2.04099 3.37706 0.0 0
-M  V30 15 C 5.82596 -2.58623 0.0 0
+M  V30 15 C -2.30362 3.37706 0.0 0
-M  V30 16 N 6.33718 -7.00428 0.0 0
+M  V30 16 C -3.50837 2.17231 0.0 0
-M  V30 17 C 7.09962 -7.59419 0.0 0
+M  V30 17 C 2.04099 -3.37706 0.0 0
-M  V30 18 C 6.77821 -8.53451 0.0 0
+M  V30 18 C 3.24574 -2.17231 0.0 0
-M  V30 19 C 5.79699 -8.5116 0.0 0
+M  V30 19 C -3.50837 -2.17231 0.0 0
-M  V30 20 C 5.53943 -7.58597 0.0 0
+M  V30 20 C -2.30362 -3.37706 0.0 0
-M  V30 21 C 4.60772 -7.2857 0.0 0
+M  V30 21 C 0.360522 2.97084 0.0 0
-M  V30 22 C 8.16522 -7.29789 0.0 0
+M  V30 22 C 2.83953 0.491837 0.0 0
-M  V30 23 C 8.28351 -3.66251 0.0 0
+M  V30 23 C -0.623152 2.97084 0.0 0
-M  V30 24 C 4.65618 -3.88071 0.0 0
+M  V30 24 C 2.83953 -0.491837 0.0 0
-M  V30 25 C 8.83887 -8.03694 0.0 0
+M  V30 25 C -3.10216 0.491837 0.0 0
-M  V30 26 C 3.88086 -7.97248 0.0 0
+M  V30 26 C 0.360522 -2.97084 0.0 0
-M  V30 27 C 3.92761 -3.19574 0.0 0
+M  V30 27 C -3.10216 -0.491837 0.0 0
-M  V30 28 C 8.95345 -2.9201 0.0 0
+M  V30 28 C -0.623152 -2.97084 0.0 0
-M  V30 29 C 10.5106 -8.48319 0.0 0
+M  V30 29 C 2.29559 2.4269 0.0 0
-M  V30 30 C 9.80538 -7.77757 0.0 0
+M  V30 30 C -2.55822 2.4269 0.0 0
-M  V30 31 C 10.2522 -9.4502 0.0 0
+M  V30 31 C 2.29559 -2.4269 0.0 0
-M  V30 32 C 8.57942 -9.00782 0.0 0
+M  V30 32 C -2.55822 -2.4269 0.0 0
-M  V30 33 C 9.29113 -9.71039 0.0 0
+M  V30 33 C 0.664494 2.03531 0.0 0
-M  V30 34 C 9.3997 -1.24834 0.0 0
+M  V30 34 C 1.904 0.795809 0.0 0
-M  V30 35 C 8.69408 -1.95359 0.0 0
+M  V30 35 C -0.927124 2.03531 0.0 0
-M  V30 36 C 10.3667 -1.50675 0.0 0
+M  V30 36 C 1.904 -0.795809 0.0 0
-M  V30 37 C 9.92433 -3.17955 0.0 0
+M  V30 37 C -2.16663 0.795809 0.0 0
-M  V30 38 C 10.6269 -2.46784 0.0 0
+M  V30 38 C 0.664494 -2.03531 0.0 0
-M  V30 39 C 2.25584 -2.74949 0.0 0
+M  V30 39 C -2.16663 -0.795809 0.0 0
-M  V30 40 C 2.96109 -3.45511 0.0 0
+M  V30 40 C -0.927124 -2.03531 0.0 0
-M  V30 41 C 2.51426 -1.78248 0.0 0
+M  V30 41 C 1.60002 1.73134 0.0 0
-M  V30 42 C 4.18706 -2.22486 0.0 0
+M  V30 42 C -1.86265 1.73134 0.0 0
-M  V30 43 C 3.47535 -1.52228 0.0 0
+M  V30 43 C 1.60002 -1.73134 0.0 0
-M  V30 44 C 3.43461 -9.64425 0.0 0
+M  V30 44 C -1.86265 -1.73134 0.0 0
-M  V30 45 C 4.14023 -8.939 0.0 0
+M  V30 45 N -0.131315 1.45712 0.0 0 CHG=-1
-M  V30 46 C 2.4676 -9.38584 0.0 0
+M  V30 46 N 1.32581 0.0 0.0 0
-M  V30 47 C 2.90998 -7.71303 0.0 0
+M  V30 47 N -1.58844 0.0 0.0 0
-M  V30 48 C 2.20741 -8.42475 0.0 0
+M  V30 48 N -0.131315 -1.45712 0.0 0 CHG=-1
-M  V30 49 Fe 6.475 -5.475 0.0 0
+M  V30 49 Fe -0.0813151 -0.0565947 0.0 0 CHG=3
-M  V30 50 Cl 7.18211 -4.76789 0.0 0
+M  V30 50 Cl 4.20394 0.103124 0.0 0 CHG=-1
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 1 1 2
+M  V30 1 2 5 1
-M  V30 2 2 2 3
+M  V30 2 1 6 1
-M  V30 3 1 3 4
+M  V30 3 2 7 2
-M  V30 4 2 4 5
+M  V30 4 1 8 2
-M  V30 5 1 5 1
+M  V30 5 2 9 3
-M  V30 6 1 6 7
+M  V30 6 1 10 3
-M  V30 7 2 7 8
+M  V30 7 2 11 4
-M  V30 8 1 8 9
+M  V30 8 1 12 4
-M  V30 9 2 9 10
+M  V30 9 1 13 5
-M  V30 10 1 10 6
+M  V30 10 2 14 6
-M  V30 11 2 11 12
+M  V30 11 1 15 7
-M  V30 12 1 12 13
+M  V30 12 2 16 8
-M  V30 13 1 13 14
+M  V30 13 1 17 9
-M  V30 14 2 14 15
+M  V30 14 2 18 10
-M  V30 15 1 15 11
+M  V30 15 1 19 11
-M  V30 16 1 16 17
+M  V30 16 2 20 12
-M  V30 17 1 17 18
+M  V30 17 2 23 21
-M  V30 18 2 18 19
+M  V30 18 2 24 22
-M  V30 19 1 19 20
+M  V30 19 2 27 25
-M  V30 20 1 20 16
+M  V30 20 1 28 26
-M  V30 21 2 20 21
+M  V30 21 2 29 13
-M  V30 22 1 21 3
+M  V30 22 1 29 14
-M  V30 23 2 17 22
+M  V30 23 2 30 15
-M  V30 24 1 22 9
+M  V30 24 1 30 16
-M  V30 25 2 6 23
+M  V30 25 2 31 17
-M  V30 26 1 23 12
+M  V30 26 1 31 18
-M  V30 27 1 14 24
+M  V30 27 2 32 19
-M  V30 28 2 24 1
+M  V30 28 1 32 20
-M  V30 29 1 22 25
+M  V30 29 1 33 21
-M  V30 30 1 21 26
+M  V30 30 1 34 22
-M  V30 31 1 24 27
+M  V30 31 1 35 23
-M  V30 32 1 23 28
+M  V30 32 1 36 24
-M  V30 33 2 30 25
+M  V30 33 1 37 25
-M  V30 34 2 31 29
+M  V30 34 2 38 26
-M  V30 35 1 25 32
+M  V30 35 1 39 27
-M  V30 36 1 29 30
+M  V30 36 2 40 28
-M  V30 37 2 32 33
+M  V30 37 1 41 29
-M  V30 38 1 33 31
+M  V30 38 2 41 33
-M  V30 39 2 35 28
+M  V30 39 1 41 34
-M  V30 40 2 36 34
+M  V30 40 1 42 30
-M  V30 41 1 28 37
+M  V30 41 2 42 35
-M  V30 42 1 34 35
+M  V30 42 1 42 37
-M  V30 43 2 37 38
+M  V30 43 1 43 31
-M  V30 44 1 38 36
+M  V30 44 2 43 36
-M  V30 45 2 40 27
+M  V30 45 1 43 38
-M  V30 46 2 41 39
+M  V30 46 1 44 32
-M  V30 47 1 27 42
+M  V30 47 2 44 39
-M  V30 48 1 39 40
+M  V30 48 1 44 40
-M  V30 49 2 42 43
+M  V30 49 1 45 33
-M  V30 50 1 43 41
+M  V30 50 1 45 35
-M  V30 51 2 45 26
+M  V30 51 2 46 34
-M  V30 52 2 46 44
+M  V30 52 1 46 36
-M  V30 53 1 26 47
+M  V30 53 2 47 37
-M  V30 54 1 44 45
+M  V30 54 1 47 39
-M  V30 55 2 47 48
+M  V30 55 1 48 38
-M  V30 56 1 48 46
+M  V30 56 1 48 40
-M  V30 57 10 2 49
+M  V30 57 8 45 49
-M  V30 58 10 10 49
+M  V30 58 8 48 49
-M  V30 59 8 13 49
+M  V30 59 8 47 49
-M  V30 60 8 16 49
+M  V30 60 8 46 49
-M  V30 61 8 49 50
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C12=C(C3C=CC=CC=3)C3=CC=C4C(C5C=CC=CC=5)=C5N6[Fe](~Cl)7(~N8C(=C(C9C=CC=CC=9)C(C=C1)=N27)C=CC8=C(C1C=CC=CC=1)C=6C=C5)~N43
+|smiles=C1C=CC(C2C3=N4~[Fe+3]56~N7C(=C(C8[N-]~5C(C(=C4C=C3)C3C=CC=CC=3)=CC=8)C3C=CC=CC=3)C=CC=7C(=C3[N-]~6C=2C=C3)C2C=CC=CC=2)=CC=1.[Cl-]
 |inchi=1S/C44H28N4.ClH.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28H;1H;/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
 |inchikey=ZDYSAMCSFRQDMN-YKKPBKTHSA-M
 |width=300px
-|height=ZDYSAMCSFRQDMN-YKKPBKTHSA-M
+|height=200px
 |float=none
-|molecularMass=706.158662172
+|molecularMass=703.135187076
-|molecularFormula=C<sub>44</sub>H<sub>31</sub>ClFeN<sub>4</sub>
+|molecularFormula=C<sub>44</sub>H<sub>28</sub>ClFeN<sub>4</sub>
+|trivialname=
+|synonyms=
+|hasVendors=
+|parent=
 }}

Molecule:100501: Difference between revisions

Latest revision as of 14:44, 6 September 2024

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