iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine

C60H53IrN3-2 — CID 164750060

About iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine

iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine (PubChem CID 164750060) has the molecular formula C60H53IrN3-2 and a molecular weight of 1008.32 g/mol. Its IUPAC name is iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine
• PubChem CID: 164750060
• Molecular Formula: C60H53IrN3-2
• Molecular Weight: 1008.32 g/mol
• Exact Mass: 1008.39
• IUPAC Name: iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine
• SMILES: CC(C)c1cc(C2CCC(c3ccccc3)CC2)cc(C(C)C)c1-n1c(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C49H45N2.C11H8N.Ir/c1-31(2)43-29-37(35-24-22-34(23-25-35)33-14-6-5-7-15-33)30-44(32(3)4)48(43)51-47-21-13-12-20-46(47)50-49(51)36-26-27-42-40-18-9-8-16-38(40)39-17-10-11-19-41(39)45(42)28-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-21,27-32,34-35H,22-25H2,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: IGZMGLJVUMJXOL-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.32
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine?

The IUPAC name of iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine (CID 164750060) is iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine.

What is the SMILES notation for iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine?

The canonical SMILES for iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine is CC(C)c1cc(C2CCC(c3ccccc3)CC2)cc(C(C)C)c1-n1c(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine?

The InChIKey is IGZMGLJVUMJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2.C11H8N.Ir/c1-31(2)43-29-37(35-24-22-34(23-25-35)33-14-6-5-7-15-33)30-44(32(3)4)48(43)51-47-21-13-12-20-46(47)50-49(51)36-26-27-42-40-18-9-8-16-38(40)39-17-10-11-19-41(39)45(42)28-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-21,27-32,34-35H,22-25H2,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine?

iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine has a molecular weight of 1008.32 g/mol, XLogP of 16.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine is sourced from PubChem (CID 164750060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).