(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium

C36H50IrNO2- — CID 176851411

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium (PubChem CID 176851411) has the molecular formula C36H50IrNO2- and a molecular weight of 721.02 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
• PubChem CID: 176851411
• Molecular Formula: C36H50IrNO2-
• Molecular Weight: 721.02 g/mol
• Exact Mass: 721.35
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2cc(CC(C)C)c3ccccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H22N.C15H28O2.Ir/c1-14(2)9-17-13-21(18-11-15(3)10-16(4)12-18)22-20-8-6-5-7-19(17)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-11,13-14H,9H2,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: XWZROQVRMGTJRN-SWPBDETKSA-N
• XLogP: 10.16
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	10.16
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 (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium (CID 176851411) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium.

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

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2cc(CC(C)C)c3ccccc3n2)cc(C)c1.[Ir].

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

The InChIKey is XWZROQVRMGTJRN-SWPBDETKSA-N. The full InChI is InChI=1S/C21H22N.C15H28O2.Ir/c1-14(2)9-17-13-21(18-11-15(3)10-16(4)12-18)22-20-8-6-5-7-19(17)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-11,13-14H,9H2,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

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

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium has a molecular weight of 721.02 g/mol, XLogP of 10.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium is sourced from PubChem (CID 176851411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).