1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium

C33H44IrNO2- — CID 177119847

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium (PubChem CID 177119847) has the molecular formula C33H44IrNO2- and a molecular weight of 678.94 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium
• PubChem CID: 177119847
• Molecular Formula: C33H44IrNO2-
• Molecular Weight: 678.94 g/mol
• Exact Mass: 679.30
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium
• SMILES: CCC(C)C(=O)/C=C(\O)C(C)C(C)C.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H22N.C12H22O2.Ir/c1-14(2)9-17-5-6-20-18(13-17)7-8-22-21(20)19-11-15(3)10-16(4)12-19;1-6-9(4)11(13)7-12(14)10(5)8(2)3;/h5-8,10-11,13-14H,9H2,1-4H3;7-10,14H,6H2,1-5H3;/q-1;;/b;12-7-
• InChIKey: HPBAOZNLZWDNFU-BGNIYPAZSA-N
• XLogP: 8.85
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.94
LogP ≤ 5	8.85
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 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium (CID 177119847) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium is CCC(C)C(=O)/C=C(\O)C(C)C(C)C.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium?

The InChIKey is HPBAOZNLZWDNFU-BGNIYPAZSA-N. The full InChI is InChI=1S/C21H22N.C12H22O2.Ir/c1-14(2)9-17-5-6-20-18(13-17)7-8-22-21(20)19-11-15(3)10-16(4)12-19;1-6-9(4)11(13)7-12(14)10(5)8(2)3;/h5-8,10-11,13-14H,9H2,1-4H3;7-10,14H,6H2,1-5H3;/q-1;;/b;12-7-;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium has a molecular weight of 678.94 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 177119847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).