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

C65H53IrN4O — CID 171438785

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

iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (PubChem CID 171438785) has the molecular formula C65H53IrN4O and a molecular weight of 1098.38 g/mol. Its IUPAC name is iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• PubChem CID: 171438785
• Molecular Formula: C65H53IrN4O
• Molecular Weight: 1098.38 g/mol
• Exact Mass: 1098.38
• IUPAC Name: iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;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-]N2c1[c-]cccc1.[Ir+3].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1
• InChI: InChI=1S/C37H34N2O.C28H19N2.Ir/c1-25(2)31-21-29(27-13-7-5-8-14-27)22-32(26(3)4)37(31)28-19-20-33-35(23-28)39(34-17-11-12-18-36(34)40)24-38(33)30-15-9-6-10-16-30;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;/h5-15,17-26,40H,1-4H3;1-19H;/q-2;-1;+3
• InChIKey: AWZMQXMUJJOLGY-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.38
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (CID 171438785) is iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;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-]N2c1[c-]cccc1.[Ir+3].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.

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

The InChIKey is AWZMQXMUJJOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O.C28H19N2.Ir/c1-25(2)31-21-29(27-13-7-5-8-14-27)22-32(26(3)4)37(31)28-19-20-33-35(23-28)39(34-17-11-12-18-36(34)40)24-38(33)30-15-9-6-10-16-30;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;/h5-15,17-26,40H,1-4H3;1-19H;/q-2;-1;+3.

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

iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine has a molecular weight of 1098.38 g/mol, XLogP of 17.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171438785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).