2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C34H38IrNO2- — CID 155627665

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 155627665) has the molecular formula C34H38IrNO2- and a molecular weight of 684.90 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• PubChem CID: 155627665
• Molecular Formula: C34H38IrNO2-
• Molecular Weight: 684.90 g/mol
• Exact Mass: 685.25
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3ccccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C23H18N.C11H20O2.Ir/c1-16-12-17(2)14-19(13-16)23-15-21(18-8-4-3-5-9-18)20-10-6-7-11-22(20)24-23;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-13,15H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-
• InChIKey: QSJGPCCMOUCGEH-YAJOTRLJSA-N
• XLogP: 9.07
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	9.07
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 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 155627665) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3ccccc3n2)cc(C)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The InChIKey is QSJGPCCMOUCGEH-YAJOTRLJSA-N. The full InChI is InChI=1S/C23H18N.C11H20O2.Ir/c1-16-12-17(2)14-19(13-16)23-15-21(18-8-4-3-5-9-18)20-10-6-7-11-22(20)24-23;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-13,15H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 684.90 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 155627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).