(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide

C32H40IrO2-2 — CID 172504440

About (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide

(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide (PubChem CID 172504440) has the molecular formula C32H40IrO2-2 and a molecular weight of 648.89 g/mol. Its IUPAC name is (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide.

Molecular Properties

• Compound Name: (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide
• PubChem CID: 172504440
• Molecular Formula: C32H40IrO2-2
• Molecular Weight: 648.89 g/mol
• Exact Mass: 649.27
• IUPAC Name: (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide
• SMILES: CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc[c-]c(-c2[c-]c3cccc(CC(C)C)c3cc2)c1.[Ir]
• InChI: InChI=1S/C21H20.C11H20O2.Ir/c1-15(2)12-19-8-5-9-20-14-18(10-11-21(19)20)17-7-4-6-16(3)13-17;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-6,8-11,13,15H,12H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-2;;/b;10-7-
• InChIKey: PANAGCUOODQWNZ-YAJOTRLJSA-N
• XLogP: 8.70
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide?

The IUPAC name of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide (CID 172504440) is (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide.

What is the SMILES notation for (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide?

The canonical SMILES for (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc[c-]c(-c2[c-]c3cccc(CC(C)C)c3cc2)c1.[Ir].

What is the InChIKey of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide?

The InChIKey is PANAGCUOODQWNZ-YAJOTRLJSA-N. The full InChI is InChI=1S/C21H20.C11H20O2.Ir/c1-15(2)12-19-8-5-9-20-14-18(10-11-21(19)20)17-7-4-6-16(3)13-17;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-6,8-11,13,15H,12H2,1-3H3;7-9,12H,5-6H2,1-4H3;/q-2;;/b;10-7-;.

What are the key properties of (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide?

(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide has a molecular weight of 648.89 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide is sourced from PubChem (CID 172504440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).