(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium

C36H44IrNO3- — CID 153460753

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium (PubChem CID 153460753) has the molecular formula C36H44IrNO3- and a molecular weight of 730.97 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
• PubChem CID: 153460753
• Molecular Formula: C36H44IrNO3-
• Molecular Weight: 730.97 g/mol
• Exact Mass: 731.30
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2cc3cc(Oc4[c-]cccc4)ncc3cc2c1.[Ir]
• InChI: InChI=1S/C21H16NO.C15H28O2.Ir/c1-14-8-15(2)20-11-16-12-21(23-19-6-4-3-5-7-19)22-13-18(16)10-17(20)9-14;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-6,8-13H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: KKMDULFPKVLXPI-SWPBDETKSA-N
• XLogP: 10.24
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.97
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium (CID 153460753) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2cc3cc(Oc4[c-]cccc4)ncc3cc2c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium?

The InChIKey is KKMDULFPKVLXPI-SWPBDETKSA-N. The full InChI is InChI=1S/C21H16NO.C15H28O2.Ir/c1-14-8-15(2)20-11-16-12-21(23-19-6-4-3-5-7-19)22-13-18(16)10-17(20)9-14;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-6,8-13H,1-2H3;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;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium has a molecular weight of 730.97 g/mol, XLogP of 10.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium is sourced from PubChem (CID 153460753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).