(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline

C41H44IrNO3- — CID 153460664

About (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline (PubChem CID 153460664) has the molecular formula C41H44IrNO3- and a molecular weight of 791.02 g/mol. Its IUPAC name is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline.

Molecular Properties

• Compound Name: (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline
• PubChem CID: 153460664
• Molecular Formula: C41H44IrNO3-
• Molecular Weight: 791.02 g/mol
• Exact Mass: 791.30
• IUPAC Name: (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(Oc2cc3cc(-c4ccccc4)ccc3cn2)cc(-c2ccccc2)c1.[Ir]
• InChI: InChI=1S/C28H20NO.C13H24O2.Ir/c1-20-14-25(22-10-6-3-7-11-22)17-27(15-20)30-28-18-26-16-23(12-13-24(26)19-29-28)21-8-4-2-5-9-21;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h2-14,16-19H,1H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: SSJITFZGPPPWCD-MEILSSRFSA-N
• XLogP: 11.34
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.02
LogP ≤ 5	11.34
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline?

The IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline (CID 153460664) is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline.

What is the SMILES notation for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline?

The canonical SMILES for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(Oc2cc3cc(-c4ccccc4)ccc3cn2)cc(-c2ccccc2)c1.[Ir].

What is the InChIKey of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline?

The InChIKey is SSJITFZGPPPWCD-MEILSSRFSA-N. The full InChI is InChI=1S/C28H20NO.C13H24O2.Ir/c1-20-14-25(22-10-6-3-7-11-22)17-27(15-20)30-28-18-26-16-23(12-13-24(26)19-29-28)21-8-4-2-5-9-21;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h2-14,16-19H,1H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline?

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline has a molecular weight of 791.02 g/mol, XLogP of 11.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline is sourced from PubChem (CID 153460664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).