6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium

C54H64IrN2O2-2 — CID 162459282

About 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium

6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium (PubChem CID 162459282) has the molecular formula C54H64IrN2O2-2 and a molecular weight of 967.35 g/mol. Its IUPAC name is 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium.

Molecular Properties

• Compound Name: 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
• PubChem CID: 162459282
• Molecular Formula: C54H64IrN2O2-2
• Molecular Weight: 967.35 g/mol
• Exact Mass: 967.47
• IUPAC Name: 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir]
• InChI: InChI=1S/C22H22N.C18H16N.C14H26O2.Ir/c1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h7-12,14,17H,3-6H2,1-2H3;4-10H,1-3H3;10-11,16H,6-9H2,1-5H3;/q2*-1;;/b;;13-10-;/i9D,10D
• InChIKey: RRWYGOJFWBBDAN-GKIMNCBMSA-N
• XLogP: 14.86
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.35
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium?

The IUPAC name of 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium (CID 162459282) is 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium.

What is the SMILES notation for 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium?

The canonical SMILES for 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir].

What is the InChIKey of 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium?

The InChIKey is RRWYGOJFWBBDAN-GKIMNCBMSA-N. The full InChI is InChI=1S/C22H22N.C18H16N.C14H26O2.Ir/c1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h7-12,14,17H,3-6H2,1-2H3;4-10H,1-3H3;10-11,16H,6-9H2,1-5H3;/q2*-1;;/b;;13-10-;/i9D,10D;;;.

What are the key properties of 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium?

6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium has a molecular weight of 967.35 g/mol, XLogP of 14.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium is sourced from PubChem (CID 162459282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).