6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one

C37H50IrNO2- — CID 162459380

About 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one

6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one (PubChem CID 162459380) has the molecular formula C37H50IrNO2- and a molecular weight of 735.04 g/mol. Its IUPAC name is 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one.

Molecular Properties

• Compound Name: 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one
• PubChem CID: 162459380
• Molecular Formula: C37H50IrNO2-
• Molecular Weight: 735.04 g/mol
• Exact Mass: 735.36
• IUPAC Name: 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one
• SMILES: CCC(CC)/C(O)=C/C(=O)C(CC)(CC)CC.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir]
• InChI: InChI=1S/C22H22N.C15H28O2.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;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h7-12,14,17H,3-6H2,1-2H3;11-12,16H,6-10H2,1-5H3;/q-1;;/b;13-11-;/i9D,10D
• InChIKey: WGQFKQUYTOTCGW-KOJJWKJHSA-N
• XLogP: 10.62
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.04
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one?

The IUPAC name of 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one (CID 162459380) is 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one.

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

The canonical SMILES for 6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one is CCC(CC)/C(O)=C/C(=O)C(CC)(CC)CC.[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;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one?

The InChIKey is WGQFKQUYTOTCGW-KOJJWKJHSA-N. The full InChI is InChI=1S/C22H22N.C15H28O2.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;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h7-12,14,17H,3-6H2,1-2H3;11-12,16H,6-10H2,1-5H3;/q-1;;/b;13-11-;/i9D,10D;;.

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

6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one has a molecular weight of 735.04 g/mol, XLogP of 10.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 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;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one is sourced from PubChem (CID 162459380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).