bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C59H72IrN2O2-2 — CID 155639353

About bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155639353) has the molecular formula C59H72IrN2O2-2 and a molecular weight of 1035.47 g/mol. Its IUPAC name is bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 155639353
• Molecular Formula: C59H72IrN2O2-2
• Molecular Weight: 1035.47 g/mol
• Exact Mass: 1035.54
• IUPAC Name: bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc2cc(C3CCCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
• InChI: InChI=1S/2C23H24N.C13H24O2.Ir/c2*1-16-12-17(2)14-21(13-16)23-22-9-8-19(15-20(22)10-11-24-23)18-6-4-3-5-7-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*8-13,15,18H,3-7H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i2*11D
• InChIKey: HIRNQMOALHHHDW-NORKNXGLSA-N
• XLogP: 16.60
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.47
LogP ≤ 5	16.60
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 bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 155639353) is bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc2cc(C3CCCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].

What is the InChIKey of bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is HIRNQMOALHHHDW-NORKNXGLSA-N. The full InChI is InChI=1S/2C23H24N.C13H24O2.Ir/c2*1-16-12-17(2)14-21(13-16)23-22-9-8-19(15-20(22)10-11-24-23)18-6-4-3-5-7-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*8-13,15,18H,3-7H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i2*11D;;.

What are the key properties of bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1035.47 g/mol, XLogP of 16.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155639353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).