1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C73H64IrN4O-2 — CID 167338992

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 167338992) has the molecular formula C73H64IrN4O-2 and a molecular weight of 1210.59 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 167338992
• Molecular Formula: C73H64IrN4O-2
• Molecular Weight: 1210.59 g/mol
• Exact Mass: 1210.50
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c4ccccc4ccc32)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C41H33N2O.C32H31N2.Ir/c1-25(2)34-23-29(27-13-6-5-7-14-27)24-35(26(3)4)38(34)43-37-20-11-10-19-36(37)42-41(43)33-18-12-17-31-32-22-21-28-15-8-9-16-30(28)39(32)44-40(31)33;1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24;/h5-17,19-26H,1-4H3;6-18,20-22H,1-5H3;/q2*-1;/i;5D3,21D,22D
• InChIKey: VAUWDBFXDBEXMM-KPHUDEIYSA-N
• XLogP: 20.17
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.59
LogP ≤ 5	20.17
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 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 167338992) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c4ccccc4ccc32)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cccc2C([2H])(C)C)cc1-c1ccccc1.[Ir].

What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The InChIKey is VAUWDBFXDBEXMM-KPHUDEIYSA-N. The full InChI is InChI=1S/C41H33N2O.C32H31N2.Ir/c1-25(2)34-23-29(27-13-6-5-7-14-27)24-35(26(3)4)38(34)43-37-20-11-10-19-36(37)42-41(43)33-18-12-17-31-32-22-21-28-15-8-9-16-30(28)39(32)44-40(31)33;1-21(2)26-14-11-15-27(22(3)4)31(26)34-30-17-10-9-16-29(30)33-32(34)25-19-18-23(5)28(20-25)24-12-7-6-8-13-24;/h5-17,19-26H,1-4H3;6-18,20-22H,1-5H3;/q2*-1;/i;5D3,21D,22D;.

What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 1210.59 g/mol, XLogP of 20.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 167338992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).