iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C60H52FeN12 — CID 139062005

IUPACiron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESCn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.4C4H6N2.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;4*1-6-3-2-5-4-6;/h1-28H;4*2-4H,1H3;
InChIKeyOAUOESHKUKFSOW-UHFFFAOYSA-N
MW997.01 g/mol
LogP9.58
Rot. Bonds4

About iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139062005) has the molecular formula C60H52FeN12 and a molecular weight of 997.01 g/mol. Its IUPAC name is iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

Compound Nameiron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
PubChem CID139062005
Molecular FormulaC60H52FeN12
Molecular Weight997.01 g/mol
Exact Mass996.38
IUPAC Nameiron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESCn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.4C4H6N2.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;4*1-6-3-2-5-4-6;/h1-28H;4*2-4H,1H3;
InChIKeyOAUOESHKUKFSOW-UHFFFAOYSA-N
XLogP9.58
TPSA127.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.01
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The IUPAC name of iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139062005) is iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.
What is the SMILES notation for iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The canonical SMILES for iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Fe].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;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The InChIKey is OAUOESHKUKFSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.4C4H6N2.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;4*1-6-3-2-5-4-6;/h1-28H;4*2-4H,1H3;.
What are the key properties of iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 997.01 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tetrakis(1-methylimidazole);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139062005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).