tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride

C63H62Cl7FeN8- — CID 139119855

IUPACtris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride
SMILESCc1c2[n-]c(c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+]2c1ccccc1.Cc1ncc[nH]1.Cc1ncc[nH]1.ClCCl.ClCCl.ClCCl.[Cl-].[Fe]
InChIInChI=1S/C52H44N4.2C4H6N2.3CH2Cl2.ClH.Fe/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37;2*1-4-5-2-3-6-4;3*2-1-3;;/h9-28H,1-8H3;2*2-3H,1H3,(H,5,6);3*1H2;1H;/p-1
InChIKeyRZKXTEHSPOLKHS-UHFFFAOYSA-M
MW1235.26 g/mol
LogP13.08
Rot. Bonds4

About tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride

tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride (PubChem CID 139119855) has the molecular formula C63H62Cl7FeN8- and a molecular weight of 1235.26 g/mol. Its IUPAC name is tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride.

Molecular Properties

Compound Nametris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride
PubChem CID139119855
Molecular FormulaC63H62Cl7FeN8-
Molecular Weight1235.26 g/mol
Exact Mass1231.23
IUPAC Nametris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride
SMILESCc1c2[n-]c(c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+]2c1ccccc1.Cc1ncc[nH]1.Cc1ncc[nH]1.ClCCl.ClCCl.ClCCl.[Cl-].[Fe]
InChIInChI=1S/C52H44N4.2C4H6N2.3CH2Cl2.ClH.Fe/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37;2*1-4-5-2-3-6-4;3*2-1-3;;/h9-28H,1-8H3;2*2-3H,1H3,(H,5,6);3*1H2;1H;/p-1
InChIKeyRZKXTEHSPOLKHS-UHFFFAOYSA-M
XLogP13.08
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.26
LogP ≤ 513.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride?
The IUPAC name of tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride (CID 139119855) is tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride.
What is the SMILES notation for tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride?
The canonical SMILES for tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride is Cc1c2[n-]c(c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+](c1ccccc1)c1[n-]c(c(C)c1C)[C+]2c1ccccc1.Cc1ncc[nH]1.Cc1ncc[nH]1.ClCCl.ClCCl.ClCCl.[Cl-].[Fe].
What is the InChIKey of tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride?
The InChIKey is RZKXTEHSPOLKHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H44N4.2C4H6N2.3CH2Cl2.ClH.Fe/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37;2*1-4-5-2-3-6-4;3*2-1-3;;/h9-28H,1-8H3;2*2-3H,1H3,(H,5,6);3*1H2;1H;/p-1.
What are the key properties of tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride?
tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride has a molecular weight of 1235.26 g/mol, XLogP of 13.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dichloromethane);iron;bis(2-methyl-1H-imidazole);2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;chloride is sourced from PubChem (CID 139119855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).