8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium

C63H73IrN3O3-2 — CID 169055474

About 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium

8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium (PubChem CID 169055474) has the molecular formula C63H73IrN3O3-2 and a molecular weight of 1115.53 g/mol. Its IUPAC name is 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium.

Molecular Properties

• Compound Name: 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
• PubChem CID: 169055474
• Molecular Formula: C63H73IrN3O3-2
• Molecular Weight: 1115.53 g/mol
• Exact Mass: 1115.55
• IUPAC Name: 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nccc4cc(C5CCCC5)ccc34)[c-]c(C)cc12.[Ir]
• InChI: InChI=1S/C27H23N2O.C21H22N.C15H28O2.Ir/c1-16-13-23-22-9-7-17(2)29-27(22)30-26(23)24(14-16)25-21-10-8-19(18-5-3-4-6-18)15-20(21)11-12-28-25;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15,18H,3-6H2,1-2H3;5-9,11-12,14H,10H2,1-4H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i2D3
• InChIKey: ALZNJANDQSKXQL-XQQXTCFPSA-N
• XLogP: 17.44
• TPSA: 89.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.53
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?

The IUPAC name of 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium (CID 169055474) is 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium.

What is the SMILES notation for 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?

The canonical SMILES for 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nccc4cc(C5CCCC5)ccc34)[c-]c(C)cc12.[Ir].

What is the InChIKey of 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?

The InChIKey is ALZNJANDQSKXQL-XQQXTCFPSA-N. The full InChI is InChI=1S/C27H23N2O.C21H22N.C15H28O2.Ir/c1-16-13-23-22-9-7-17(2)29-27(22)30-26(23)24(14-16)25-21-10-8-19(18-5-3-4-6-18)15-20(21)11-12-28-25;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15,18H,3-6H2,1-2H3;5-9,11-12,14H,10H2,1-4H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i2D3;;;.

What are the key properties of 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?

8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium has a molecular weight of 1115.53 g/mol, XLogP of 17.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium is sourced from PubChem (CID 169055474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).