3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium

C54H66IrN2O-2 — CID 176822857

About 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium

3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 176822857) has the molecular formula C54H66IrN2O-2 and a molecular weight of 956.38 g/mol. Its IUPAC name is 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 176822857
• Molecular Formula: C54H66IrN2O-2
• Molecular Weight: 956.38 g/mol
• Exact Mass: 956.51
• IUPAC Name: 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium
• SMILES: CC(C)(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)CCC3(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4c(ccc23)C(C)(C)CCC4(C)C)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C31H36NO.C23H30N.Ir/c1-19-18-32-25(16-20(19)17-29(2,3)4)23-11-9-10-21-22-12-13-24-26(28(22)33-27(21)23)31(7,8)15-14-30(24,5)6;1-21(2,3)17-10-8-16(9-11-17)20-14-18-19(15-24-20)23(6,7)13-12-22(18,4)5;/h9-10,12-13,16,18H,14-15,17H2,1-8H3;8,10-11,14-15H,12-13H2,1-7H3;/q2*-1;/i1D3,17D2
• InChIKey: KNSFMYCBBFKZQY-SWTWTNFSSA-N
• XLogP: 14.89
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.38
LogP ≤ 5	14.89
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 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium (CID 176822857) is 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium.

What is the SMILES notation for 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium?

The canonical SMILES for 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium is CC(C)(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)CCC3(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4c(ccc23)C(C)(C)CCC4(C)C)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium?

The InChIKey is KNSFMYCBBFKZQY-SWTWTNFSSA-N. The full InChI is InChI=1S/C31H36NO.C23H30N.Ir/c1-19-18-32-25(16-20(19)17-29(2,3)4)23-11-9-10-21-22-12-13-24-26(28(22)33-27(21)23)31(7,8)15-14-30(24,5)6;1-21(2,3)17-10-8-16(9-11-17)20-14-18-19(15-24-20)23(6,7)13-12-22(18,4)5;/h9-10,12-13,16,18H,14-15,17H2,1-8H3;8,10-11,14-15H,12-13H2,1-7H3;/q2*-1;/i1D3,17D2;;.

What are the key properties of 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium?

3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 956.38 g/mol, XLogP of 14.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylbenzene-6-id-1-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,1,4,4-tetramethyl-3,9-dihydro-2H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 176822857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).