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

C40H52IrNO2- — CID 156654950

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

7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156654950) has the molecular formula C40H52IrNO2- and a molecular weight of 771.08 g/mol. Its IUPAC name is 7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 156654950
• Molecular Formula: C40H52IrNO2-
• Molecular Weight: 771.08 g/mol
• Exact Mass: 771.36
• IUPAC Name: 7-(1-adamantyl)-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.Cc1[c-]c(-c2nccc3ccc(C45CC6CC(CC(C6)C4)C5)cc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C27H28N.C13H24O2.Ir/c1-17-7-18(2)9-23(8-17)26-25-13-24(4-3-22(25)5-6-28-26)27-14-19-10-20(15-27)12-21(11-19)16-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,13,19-21H,10-12,14-16H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: HZURZDKAIYVDNA-DZTQYQPZSA-N
• XLogP: 10.65
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	10.65
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 7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156654950) is 7-(1-adamantyl)-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 7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 7-(1-adamantyl)-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.Cc1[c-]c(-c2nccc3ccc(C45CC6CC(CC(C6)C4)C5)cc23)cc(C)c1.[Ir].

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

The InChIKey is HZURZDKAIYVDNA-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H28N.C13H24O2.Ir/c1-17-7-18(2)9-23(8-17)26-25-13-24(4-3-22(25)5-6-28-26)27-14-19-10-20(15-27)12-21(11-19)16-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,13,19-21H,10-12,14-16H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

7-(1-adamantyl)-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 771.08 g/mol, XLogP of 10.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-adamantyl)-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 156654950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).