2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine

C65H54IrN4O2-2 — CID 171438712

About 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine

2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (PubChem CID 171438712) has the molecular formula C65H54IrN4O2-2 and a molecular weight of 1115.39 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• PubChem CID: 171438712
• Molecular Formula: C65H54IrN4O2-2
• Molecular Weight: 1115.39 g/mol
• Exact Mass: 1115.39
• IUPAC Name: 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1ccc2c(c1)N(c1ccccc1O)[CH-]N2c1ccccc1O.[Ir].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1
• InChI: InChI=1S/C37H35N2O2.C28H19N2.Ir/c1-24(2)29-20-28(26-12-6-5-7-13-26)21-30(25(3)4)37(29)27-18-19-31-34(22-27)39(33-15-9-11-17-36(33)41)23-38(31)32-14-8-10-16-35(32)40;1-2-8-21(9-3-1)22-12-14-23(15-13-22)24-18-25(27-10-4-6-16-29-27)20-26(19-24)28-11-5-7-17-30-28;/h5-25,40-41H,1-4H3;1-19H;/q2*-1
• InChIKey: YTYRKSGKKUXKOU-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.39
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The IUPAC name of 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (CID 171438712) is 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1ccc2c(c1)N(c1ccccc1O)[CH-]N2c1ccccc1O.[Ir].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.

What is the InChIKey of 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The InChIKey is YTYRKSGKKUXKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N2O2.C28H19N2.Ir/c1-24(2)29-20-28(26-12-6-5-7-13-26)21-30(25(3)4)37(29)27-18-19-31-34(22-27)39(33-15-9-11-17-36(33)41)23-38(31)32-14-8-10-16-35(32)40;1-2-8-21(9-3-1)22-12-14-23(15-13-22)24-18-25(27-10-4-6-16-29-27)20-26(19-24)28-11-5-7-17-30-28;/h5-25,40-41H,1-4H3;1-19H;/q2*-1;.

What are the key properties of 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine has a molecular weight of 1115.39 g/mol, XLogP of 17.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-hydroxyphenyl)-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;iridium;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171438712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).