2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C39H46IrO2-2 — CID 163461355

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 163461355) has the molecular formula C39H46IrO2-2 and a molecular weight of 739.01 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 163461355
• Molecular Formula: C39H46IrO2-2
• Molecular Weight: 739.01 g/mol
• Exact Mass: 739.31
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2[c-]c3ccc(-c4ccccc4)cc3c(CC(C)C)c2)cc(C)c1.[Ir]
• InChI: InChI=1S/C28H26.C11H20O2.Ir/c1-19(2)12-27-17-26(25-14-20(3)13-21(4)15-25)16-24-11-10-23(18-28(24)27)22-8-6-5-7-9-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-11,13-14,17-19H,12H2,1-4H3;7,12H,1-6H3;/q-2
• InChIKey: KBYOFDWNURUUEB-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	10.68
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 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 163461355) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

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

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2[c-]c3ccc(-c4ccccc4)cc3c(CC(C)C)c2)cc(C)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is KBYOFDWNURUUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26.C11H20O2.Ir/c1-19(2)12-27-17-26(25-14-20(3)13-21(4)15-25)16-24-11-10-23(18-28(24)27)22-8-6-5-7-9-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-11,13-14,17-19H,12H2,1-4H3;7,12H,1-6H3;/q-2;;.

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

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 739.01 g/mol, XLogP of 10.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 163461355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).