1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

C72H56FIrN5O-2 — CID 169299553

About 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 169299553) has the molecular formula C72H56FIrN5O-2 and a molecular weight of 1227.54 g/mol. Its IUPAC name is 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 169299553
• Molecular Formula: C72H56FIrN5O-2
• Molecular Weight: 1227.54 g/mol
• Exact Mass: 1227.47
• IUPAC Name: 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)c(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])cc1-c1ccc(F)cc1.[Ir]
• InChI: InChI=1S/C44H34N3O.C28H22FN2.Ir/c1-27(2)35-22-31(29-14-7-5-8-15-29)23-36(28(3)4)42(35)47-40-21-12-11-20-39(40)46-44(47)34-19-13-18-33-38-25-37(30-16-9-6-10-17-30)32(26-45)24-41(38)48-43(33)34;1-18-11-12-22(17-24(18)21-13-15-23(29)16-14-21)28-30-25-9-4-5-10-26(25)31(28)27-19(2)7-6-8-20(27)3;/h5-18,20-25,27-28H,1-4H3;4-11,13-17H,1-3H3;/q2*-1;/i;1D3,2D3,3D3
• InChIKey: OIQJZNQNVHZXNX-YETZKOCPSA-N
• XLogP: 19.07
• TPSA: 72.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.54
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
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 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The IUPAC name of 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 169299553) is 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

What is the SMILES notation for 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The canonical SMILES for 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)c(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])cc1-c1ccc(F)cc1.[Ir].

What is the InChIKey of 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The InChIKey is OIQJZNQNVHZXNX-YETZKOCPSA-N. The full InChI is InChI=1S/C44H34N3O.C28H22FN2.Ir/c1-27(2)35-22-31(29-14-7-5-8-15-29)23-36(28(3)4)42(35)47-40-21-12-11-20-39(40)46-44(47)34-19-13-18-33-38-25-37(30-16-9-6-10-17-30)32(26-45)24-41(38)48-43(33)34;1-18-11-12-22(17-24(18)21-13-15-23(29)16-14-21)28-30-25-9-4-5-10-26(25)31(28)27-19(2)7-6-8-20(27)3;/h5-18,20-25,27-28H,1-4H3;4-11,13-17H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.

What are the key properties of 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 1227.54 g/mol, XLogP of 19.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 169299553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).