4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

C60H64IrN2O-2 — CID 162454595

About 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (PubChem CID 162454595) has the molecular formula C60H64IrN2O-2 and a molecular weight of 1029.45 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
• PubChem CID: 162454595
• Molecular Formula: C60H64IrN2O-2
• Molecular Weight: 1029.45 g/mol
• Exact Mass: 1029.52
• IUPAC Name: 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC2(CCCCC2)CC1.[Ir]
• InChI: InChI=1S/C32H30NO.C28H34N.Ir/c1-4-16-32(17-5-1)18-13-22(14-19-32)24-15-20-33-29(21-24)28-10-6-9-26-27-12-11-23-7-2-3-8-25(23)30(27)34-31(26)28;1-20-13-14-22(15-25(20)21-11-9-8-10-12-21)26-16-23(17-27(2,3)4)24(19-29-26)18-28(5,6)7;/h2-3,6-9,11-12,15,20-22H,1,4-5,13-14,16-19H2;8-13,15-16,19H,17-18H2,1-7H3;/q2*-1;/i22D;1D3,17D2,18D2
• InChIKey: JLSGAXZMBKDDNZ-MFHHBIHHSA-N
• XLogP: 16.91
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.45
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

The IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (CID 162454595) is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.

What is the SMILES notation for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

The canonical SMILES for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC2(CCCCC2)CC1.[Ir].

What is the InChIKey of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

The InChIKey is JLSGAXZMBKDDNZ-MFHHBIHHSA-N. The full InChI is InChI=1S/C32H30NO.C28H34N.Ir/c1-4-16-32(17-5-1)18-13-22(14-19-32)24-15-20-33-29(21-24)28-10-6-9-26-27-12-11-23-7-2-3-8-25(23)30(27)34-31(26)28;1-20-13-14-22(15-25(20)21-11-9-8-10-12-21)26-16-23(17-27(2,3)4)24(19-29-26)18-28(5,6)7;/h2-3,6-9,11-12,15,20-22H,1,4-5,13-14,16-19H2;8-13,15-16,19H,17-18H2,1-7H3;/q2*-1;/i22D;1D3,17D2,18D2;.

What are the key properties of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium has a molecular weight of 1029.45 g/mol, XLogP of 16.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is sourced from PubChem (CID 162454595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).