9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one

C40H32IrN4O-2 — CID 164928440

About 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one

9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one (PubChem CID 164928440) has the molecular formula C40H32IrN4O-2 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one
• PubChem CID: 164928440
• Molecular Formula: C40H32IrN4O-2
• Molecular Weight: 776.94 g/mol
• Exact Mass: 777.22
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.O=c1n(-c2[c-]cccc2)c2ccccc2n1-c1ccccc1.[Ir]
• InChI: InChI=1S/C21H19N2.C19H13N2O.Ir/c1-21(2,3)15-12-13-22-20(14-15)23-18-10-6-4-8-16(18)17-9-5-7-11-19(17)23;22-19-20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h4-10,12-14H,1-3H3;1-11,13-14H;/q2*-1
• InChIKey: GRJJBRLVIKSXHX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 44.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
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 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one (CID 164928440) is 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one is CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.O=c1n(-c2[c-]cccc2)c2ccccc2n1-c1ccccc1.[Ir].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one?

The InChIKey is GRJJBRLVIKSXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2.C19H13N2O.Ir/c1-21(2,3)15-12-13-22-20(14-15)23-18-10-6-4-8-16(18)17-9-5-7-11-19(17)23;22-19-20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h4-10,12-14H,1-3H3;1-11,13-14H;/q2*-1;.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one?

9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one has a molecular weight of 776.94 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;iridium;1-phenyl-3-phenylbenzimidazol-2-one is sourced from PubChem (CID 164928440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).