4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine

C60H64IrN2O3-2 — CID 172504501

About 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine

4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine (PubChem CID 172504501) has the molecular formula C60H64IrN2O3-2 and a molecular weight of 1062.45 g/mol. Its IUPAC name is 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine
• PubChem CID: 172504501
• Molecular Formula: C60H64IrN2O3-2
• Molecular Weight: 1062.45 g/mol
• Exact Mass: 1062.51
• IUPAC Name: 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)ncc1C([2H])([2H])[2H].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C36H32NO.C13H24O2.C11H8N.Ir/c1-23-18-25(21-36(3,4)5)14-16-28(23)32-20-33(37-22-24(32)2)31-13-9-12-30-29-17-15-27(19-34(29)38-35(30)31)26-10-7-6-8-11-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12,14-20,22H,21H2,1-5H3;9-11,14H,5-8H2,1-4H3;1-6,8-9H;/q-1;;-1;/b;12-9-;;/i1D3,2D3,16D,21D2
• InChIKey: DRCQQFFVUFEQOM-LIDRAFDUSA-N
• XLogP: 16.40
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.45
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine?

The IUPAC name of 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine (CID 172504501) is 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine.

What is the SMILES notation for 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine?

The canonical SMILES for 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)ncc1C([2H])([2H])[2H].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine?

The InChIKey is DRCQQFFVUFEQOM-LIDRAFDUSA-N. The full InChI is InChI=1S/C36H32NO.C13H24O2.C11H8N.Ir/c1-23-18-25(21-36(3,4)5)14-16-28(23)32-20-33(37-22-24(32)2)31-13-9-12-30-29-17-15-27(19-34(29)38-35(30)31)26-10-7-6-8-11-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12,14-20,22H,21H2,1-5H3;9-11,14H,5-8H2,1-4H3;1-6,8-9H;/q-1;;-1;/b;12-9-;;/i1D3,2D3,16D,21D2;;;.

What are the key properties of 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine?

4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine has a molecular weight of 1062.45 g/mol, XLogP of 16.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine is sourced from PubChem (CID 172504501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).