iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

C100H74Fe2N14 — CID 139116941

IUPACiron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
SMILESCc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.[Fe].[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/2C44H28N4.3C4H6N2.2Fe/c2*1-5-13-29(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;3*1-4-5-2-3-6-4;;/h2*1-28H;3*2-3H,1H3,(H,5,6);;
InChIKeyDEICRMIFXSUYAE-UHFFFAOYSA-N
MW1583.48 g/mol
LogP17.96
Rot. Bonds8

About iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (PubChem CID 139116941) has the molecular formula C100H74Fe2N14 and a molecular weight of 1583.48 g/mol. Its IUPAC name is iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

Molecular Properties

Compound Nameiron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
PubChem CID139116941
Molecular FormulaC100H74Fe2N14
Molecular Weight1583.48 g/mol
Exact Mass1582.49
IUPAC Nameiron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
SMILESCc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.[Fe].[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/2C44H28N4.3C4H6N2.2Fe/c2*1-5-13-29(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;3*1-4-5-2-3-6-4;;/h2*1-28H;3*2-3H,1H3,(H,5,6);;
InChIKeyDEICRMIFXSUYAE-UHFFFAOYSA-N
XLogP17.96
TPSA198.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.48
LogP ≤ 517.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?
The IUPAC name of iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (CID 139116941) is iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).
What is the SMILES notation for iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?
The canonical SMILES for iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.[Fe].[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.
What is the InChIKey of iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?
The InChIKey is DEICRMIFXSUYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28N4.3C4H6N2.2Fe/c2*1-5-13-29(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;3*1-4-5-2-3-6-4;;/h2*1-28H;3*2-3H,1H3,(H,5,6);;.
What are the key properties of iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?
iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) has a molecular weight of 1583.48 g/mol, XLogP of 17.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(2-methyl-1H-imidazole);bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is sourced from PubChem (CID 139116941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).