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

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

@@ Line 3: / Line 3: @@
 |moleculeKey=ZDYSAMCSFRQDMN-YKKPBKTHSA-M
 |molOrRxn=
-   -INDIGO-01102413032D
+   -INDIGO-07072219252D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 9: / Line 9: @@
 M  V30 COUNTS 50 60 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 9.38671 2.71803 0.0 0
+M  V30 1 C 3.68671 3.81803 0.0 0
-M  V30 2 C 1.75066 2.71803 0.0 0
+M  V30 2 C -3.94934 3.81803 0.0 0
-M  V30 3 C 9.38671 -4.91803 0.0 0
+M  V30 3 C 3.68671 -3.81803 0.0 0
-M  V30 4 C 1.75066 -4.91803 0.0 0
+M  V30 4 C -3.94934 -3.81803 0.0 0
-M  V30 5 C 9.64131 1.76787 0.0 0
+M  V30 5 C 3.94131 2.86787 0.0 0
-M  V30 6 C 8.43656 2.97262 0.0 0
+M  V30 6 C 2.73656 4.07262 0.0 0
-M  V30 7 C 2.70081 2.97262 0.0 0
+M  V30 7 C -2.99919 4.07262 0.0 0
-M  V30 8 C 1.49606 1.76787 0.0 0
+M  V30 8 C -4.20394 2.86787 0.0 0
-M  V30 9 C 8.43656 -5.17262 0.0 0
+M  V30 9 C 2.73656 -4.07262 0.0 0
-M  V30 10 C 9.64131 -3.96787 0.0 0
+M  V30 10 C 3.94131 -2.86787 0.0 0
-M  V30 11 C 1.49606 -3.96787 0.0 0
+M  V30 11 C -4.20394 -2.86787 0.0 0
-M  V30 12 C 2.70081 -5.17262 0.0 0
+M  V30 12 C -2.99919 -4.07262 0.0 0
-M  V30 13 C 8.94574 1.07231 0.0 0
+M  V30 13 C 3.24574 2.17231 0.0 0
-M  V30 14 C 7.74099 2.27706 0.0 0
+M  V30 14 C 2.04099 3.37706 0.0 0
-M  V30 15 C 3.39638 2.27706 0.0 0
+M  V30 15 C -2.30362 3.37706 0.0 0
-M  V30 16 C 2.19163 1.07231 0.0 0
+M  V30 16 C -3.50837 2.17231 0.0 0
-M  V30 17 C 7.74099 -4.47706 0.0 0
+M  V30 17 C 2.04099 -3.37706 0.0 0
-M  V30 18 C 8.94574 -3.27231 0.0 0
+M  V30 18 C 3.24574 -2.17231 0.0 0
-M  V30 19 C 2.19163 -3.27231 0.0 0
+M  V30 19 C -3.50837 -2.17231 0.0 0
-M  V30 20 C 3.39638 -4.47706 0.0 0
+M  V30 20 C -2.30362 -3.37706 0.0 0
-M  V30 21 C 6.06052 1.87084 0.0 0
+M  V30 21 C 0.360522 2.97084 0.0 0
-M  V30 22 C 8.53953 -0.608163 0.0 0
+M  V30 22 C 2.83953 0.491837 0.0 0
-M  V30 23 C 5.07685 1.87084 0.0 0
+M  V30 23 C -0.623152 2.97084 0.0 0
-M  V30 24 C 8.53953 -1.59184 0.0 0
+M  V30 24 C 2.83953 -0.491837 0.0 0
-M  V30 25 C 2.59784 -0.608163 0.0 0
+M  V30 25 C -3.10216 0.491837 0.0 0
-M  V30 26 C 6.06052 -4.07084 0.0 0
+M  V30 26 C 0.360522 -2.97084 0.0 0
-M  V30 27 C 2.59784 -1.59184 0.0 0
+M  V30 27 C -3.10216 -0.491837 0.0 0
-M  V30 28 C 5.07685 -4.07084 0.0 0
+M  V30 28 C -0.623152 -2.97084 0.0 0
-M  V30 29 C 7.99559 1.3269 0.0 0
+M  V30 29 C 2.29559 2.4269 0.0 0
-M  V30 30 C 3.14178 1.3269 0.0 0
+M  V30 30 C -2.55822 2.4269 0.0 0
-M  V30 31 C 7.99559 -3.5269 0.0 0
+M  V30 31 C 2.29559 -2.4269 0.0 0
-M  V30 32 C 3.14178 -3.5269 0.0 0
+M  V30 32 C -2.55822 -2.4269 0.0 0
-M  V30 33 C 6.36449 0.93531 0.0 0
+M  V30 33 C 0.664494 2.03531 0.0 0
-M  V30 34 C 7.604 -0.304191 0.0 0
+M  V30 34 C 1.904 0.795809 0.0 0
-M  V30 35 C 4.77288 0.93531 0.0 0
+M  V30 35 C -0.927124 2.03531 0.0 0
-M  V30 36 C 7.604 -1.89581 0.0 0
+M  V30 36 C 1.904 -0.795809 0.0 0
-M  V30 37 C 3.53337 -0.304191 0.0 0
+M  V30 37 C -2.16663 0.795809 0.0 0
-M  V30 38 C 6.36449 -3.13531 0.0 0
+M  V30 38 C 0.664494 -2.03531 0.0 0
-M  V30 39 C 3.53337 -1.89581 0.0 0
+M  V30 39 C -2.16663 -0.795809 0.0 0
-M  V30 40 C 4.77288 -3.13531 0.0 0
+M  V30 40 C -0.927124 -2.03531 0.0 0
-M  V30 41 C 7.30002 0.63134 0.0 0
+M  V30 41 C 1.60002 1.73134 0.0 0
-M  V30 42 C 3.83735 0.63134 0.0 0
+M  V30 42 C -1.86265 1.73134 0.0 0
-M  V30 43 C 7.30002 -2.83134 0.0 0
+M  V30 43 C 1.60002 -1.73134 0.0 0
-M  V30 44 C 3.83735 -2.83134 0.0 0
+M  V30 44 C -1.86265 -1.73134 0.0 0
-M  V30 45 N 5.56869 0.35712 0.0 0 CHG=-1
+M  V30 45 N -0.131315 1.45712 0.0 0 CHG=-1
-M  V30 46 N 7.02581 -1.1 0.0 0
+M  V30 46 N 1.32581 0.0 0.0 0
-M  V30 47 N 4.11156 -1.1 0.0 0
+M  V30 47 N -1.58844 0.0 0.0 0
-M  V30 48 N 5.56869 -2.55712 0.0 0 CHG=-1
+M  V30 48 N -0.131315 -1.45712 0.0 0 CHG=-1
-M  V30 49 Fe 5.61868 -1.15659 0.0 0 CHG=3
+M  V30 49 Fe -0.0813151 -0.0565947 0.0 0 CHG=3
-M  V30 50 Cl 9.50394 -0.021876 0.0 0 CHG=-1
+M  V30 50 Cl 4.20394 0.103124 0.0 0 CHG=-1
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 124: / Line 124: @@
 M  V30 END CTAB
 M  END
 |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-;;

Molecule:100501: Difference between revisions

Latest revision as of 14:44, 6 September 2024

Current site

Topics