6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C38H52IrNO2- — CID 153474956

About 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 153474956) has the molecular formula C38H52IrNO2- and a molecular weight of 747.06 g/mol. Its IUPAC name is 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 153474956
• Molecular Formula: C38H52IrNO2-
• Molecular Weight: 747.06 g/mol
• Exact Mass: 747.36
• IUPAC Name: 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3cc(C(C)C4CCCCC4)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C25H28N.C13H24O2.Ir/c1-17-13-18(2)15-23(14-17)25-24-10-9-21(16-22(24)11-12-26-25)19(3)20-7-5-4-6-8-20;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-14,16,19-20H,4-8H2,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: YMZOCBIIAOGIMT-MEILSSRFSA-N
• XLogP: 10.87
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.06
LogP ≤ 5	10.87
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-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 153474956) is 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3cc(C(C)C4CCCCC4)ccc23)cc(C)c1.[Ir].

What is the InChIKey of 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is YMZOCBIIAOGIMT-MEILSSRFSA-N. The full InChI is InChI=1S/C25H28N.C13H24O2.Ir/c1-17-13-18(2)15-23(14-17)25-24-10-9-21(16-22(24)11-12-26-25)19(3)20-7-5-4-6-8-20;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-14,16,19-20H,4-8H2,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 747.06 g/mol, XLogP of 10.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 153474956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).