8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C55H60IrN4O-2 — CID 169076406

About 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169076406) has the molecular formula C55H60IrN4O-2 and a molecular weight of 997.40 g/mol. Its IUPAC name is 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169076406
• Molecular Formula: C55H60IrN4O-2
• Molecular Weight: 997.40 g/mol
• Exact Mass: 997.52
• IUPAC Name: 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])CC)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(C4([2H])CCC(C)(C)CC4)cc3C(C)C)[c-]ccc12.[Ir]
• InChI: InChI=1S/C39H42N3O.C16H18N.Ir/c1-23(2)31-21-27(26-17-19-39(6,7)20-18-26)22-32(24(3)4)35(31)42-34-14-9-8-13-33(34)41-37(42)30-12-10-11-28-29-16-15-25(5)40-38(29)43-36(28)30;1-4-5-15-11-17-16(10-13(15)3)14-8-6-12(2)7-9-14;/h8-11,13-16,21-24,26H,17-20H2,1-7H3;6-8,10-11H,4-5H2,1-3H3;/q2*-1;/i5D3,26D;2D3,3D3,5D2
• InChIKey: WCXYGUNWEXNGJD-XZIMMAAWSA-N
• XLogP: 15.14
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.40
LogP ≤ 5	15.14
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 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 169076406) is 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])CC)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(C4([2H])CCC(C)(C)CC4)cc3C(C)C)[c-]ccc12.[Ir].

What is the InChIKey of 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is WCXYGUNWEXNGJD-XZIMMAAWSA-N. The full InChI is InChI=1S/C39H42N3O.C16H18N.Ir/c1-23(2)31-21-27(26-17-19-39(6,7)20-18-26)22-32(24(3)4)35(31)42-34-14-9-8-13-33(34)41-37(42)30-12-10-11-28-29-16-15-25(5)40-38(29)43-36(28)30;1-4-5-15-11-17-16(10-13(15)3)14-8-6-12(2)7-9-14;/h8-11,13-16,21-24,26H,17-20H2,1-7H3;6-8,10-11H,4-5H2,1-3H3;/q2*-1;/i5D3,26D;2D3,3D3,5D2;.

What are the key properties of 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 997.40 g/mol, XLogP of 15.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).