iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine

C61H43IrN4O — CID 171438391

About iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine

iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine (PubChem CID 171438391) has the molecular formula C61H43IrN4O and a molecular weight of 1040.26 g/mol. Its IUPAC name is iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine
• PubChem CID: 171438391
• Molecular Formula: C61H43IrN4O
• Molecular Weight: 1040.26 g/mol
• Exact Mass: 1040.31
• IUPAC Name: iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine
• SMILES: [Ir+3].[c-]1ccc2c(oc3c4ccccc4ccc23)c1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1ccc(CCc2cccc(CCc3cc[c-]c(-c4ccccn4)c3)c2)cn1
• InChI: InChI=1S/C32H26N2.C29H17N2O.Ir/c1-2-11-29(12-3-1)32-20-19-28(24-34-32)18-17-26-9-6-8-25(22-26)15-16-27-10-7-13-30(23-27)31-14-4-5-21-33-31;1-2-10-20(11-3-1)31-26-16-7-6-15-25(26)30-29(31)24-14-8-13-22-23-18-17-19-9-4-5-12-21(19)27(23)32-28(22)24;/h1-11,14,19-24H,15-18H2;1-13,15-18H;/q-2;-1;+3
• InChIKey: CXZQOZQKXFLXSS-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.26
LogP ≤ 5	14.52
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 iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine?

The IUPAC name of iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine (CID 171438391) is iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine.

What is the SMILES notation for iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine?

The canonical SMILES for iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine is [Ir+3].[c-]1ccc2c(oc3c4ccccc4ccc23)c1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1ccc(CCc2cccc(CCc3cc[c-]c(-c4ccccn4)c3)c2)cn1.

What is the InChIKey of iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine?

The InChIKey is CXZQOZQKXFLXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2.C29H17N2O.Ir/c1-2-11-29(12-3-1)32-20-19-28(24-34-32)18-17-26-9-6-8-25(22-26)15-16-27-10-7-13-30(23-27)31-14-4-5-21-33-31;1-2-10-20(11-3-1)31-26-16-7-6-15-25(26)30-29(31)24-14-8-13-22-23-18-17-19-9-4-5-12-21(19)27(23)32-28(22)24;/h1-11,14,19-24H,15-18H2;1-13,15-18H;/q-2;-1;+3.

What are the key properties of iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine?

iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine has a molecular weight of 1040.26 g/mol, XLogP of 14.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 171438391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).