(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline

C42H57IrN2O2- — CID 162693367

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline (PubChem CID 162693367) has the molecular formula C42H57IrN2O2- and a molecular weight of 814.15 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
• PubChem CID: 162693367
• Molecular Formula: C42H57IrN2O2-
• Molecular Weight: 814.15 g/mol
• Exact Mass: 814.41
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1nc(-c2[c-]cccc2)c2ccc3cc(CC(C)C)cc(CC(C)C)c3c2n1.[Ir]
• InChI: InChI=1S/C27H29N2.C15H28O2.Ir/c1-17(2)13-20-15-22-11-12-24-26(21-9-7-6-8-10-21)28-19(5)29-27(24)25(22)23(16-20)14-18(3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11-12,15-18H,13-14H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: XMXBHEZJAABQSD-SWPBDETKSA-N
• XLogP: 11.60
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.15
LogP ≤ 5	11.60
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_3', '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;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline (CID 162693367) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1nc(-c2[c-]cccc2)c2ccc3cc(CC(C)C)cc(CC(C)C)c3c2n1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline?

The InChIKey is XMXBHEZJAABQSD-SWPBDETKSA-N. The full InChI is InChI=1S/C27H29N2.C15H28O2.Ir/c1-17(2)13-20-15-22-11-12-24-26(21-9-7-6-8-10-21)28-19(5)29-27(24)25(22)23(16-20)14-18(3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11-12,15-18H,13-14H2,1-5H3;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;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline has a molecular weight of 814.15 g/mol, XLogP of 11.60, 12 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;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 162693367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).