(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline

C37H38IrNO2- — CID 168745112

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline (PubChem CID 168745112) has the molecular formula C37H38IrNO2- and a molecular weight of 720.93 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
• PubChem CID: 168745112
• Molecular Formula: C37H38IrNO2-
• Molecular Weight: 720.93 g/mol
• Exact Mass: 721.25
• IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(-c2ccccc2)c1.[Ir]
• InChI: InChI=1S/C26H18N.C11H20O2.Ir/c1-18-15-21(19-7-3-2-4-8-19)17-22(16-18)26-25-12-11-20-9-5-6-10-23(20)24(25)13-14-27-26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-15,17H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: UVEJNLFSJMPMTD-HXIBTQJOSA-N
• XLogP: 9.92
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.93
LogP ≤ 5	9.92
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline?

The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline (CID 168745112) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline.

What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline?

The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(-c2ccccc2)c1.[Ir].

What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline?

The InChIKey is UVEJNLFSJMPMTD-HXIBTQJOSA-N. The full InChI is InChI=1S/C26H18N.C11H20O2.Ir/c1-18-15-21(19-7-3-2-4-8-19)17-22(16-18)26-25-12-11-20-9-5-6-10-23(20)24(25)13-14-27-26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-15,17H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline?

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline has a molecular weight of 720.93 g/mol, XLogP of 9.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline is sourced from PubChem (CID 168745112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).