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

C56H58IrN2O-2 — CID 162454512

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

4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium (PubChem CID 162454512) has the molecular formula C56H58IrN2O-2 and a molecular weight of 979.38 g/mol. Its IUPAC name is 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 162454512
• Molecular Formula: C56H58IrN2O-2
• Molecular Weight: 979.38 g/mol
• Exact Mass: 979.49
• IUPAC Name: 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C1([2H])CC(C)(C)CC(C)(C)C1.[Ir]
• InChI: InChI=1S/C32H32NO.C24H26N.Ir/c1-20-18-33-28(15-27(20)22-16-31(2,3)19-32(4,5)17-22)26-12-8-11-24-25-14-13-21-9-6-7-10-23(21)29(25)34-30(24)26;1-17-11-12-20(14-22(17)19-9-7-6-8-10-19)23-13-18(2)21(16-25-23)15-24(3,4)5;/h6-11,13-15,18,22H,16-17,19H2,1-5H3;6-11,13-14,16H,15H2,1-5H3;/q2*-1;/i1D3,22D;1D3,2D3,15D2
• InChIKey: ZLAXTFMPNSGEJK-NMUVIPJVSA-N
• XLogP: 15.65
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.38
LogP ≤ 5	15.65
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-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium (CID 162454512) is 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium.

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

The canonical SMILES for 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C1([2H])CC(C)(C)CC(C)(C)C1.[Ir].

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

The InChIKey is ZLAXTFMPNSGEJK-NMUVIPJVSA-N. The full InChI is InChI=1S/C32H32NO.C24H26N.Ir/c1-20-18-33-28(15-27(20)22-16-31(2,3)19-32(4,5)17-22)26-12-8-11-24-25-14-13-21-9-6-7-10-23(21)29(25)34-30(24)26;1-17-11-12-20(14-22(17)19-9-7-6-8-10-19)23-13-18(2)21(16-25-23)15-24(3,4)5;/h6-11,13-15,18,22H,16-17,19H2,1-5H3;6-11,13-14,16H,15H2,1-5H3;/q2*-1;/i1D3,22D;1D3,2D3,15D2;.

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

4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium has a molecular weight of 979.38 g/mol, XLogP of 15.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 162454512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).