4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C43H57IrN2O2- — CID 162692684

About 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 162692684) has the molecular formula C43H57IrN2O2- and a molecular weight of 826.16 g/mol. Its IUPAC name is 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• PubChem CID: 162692684
• Molecular Formula: C43H57IrN2O2-
• Molecular Weight: 826.16 g/mol
• Exact Mass: 826.41
• IUPAC Name: 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)Cc1cccc2ccc3c(-c4[c-]cc(C5CCCCC5)cc4)ncnc3c12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C28H29N2.C15H28O2.Ir/c1-19(2)17-24-10-6-9-22-15-16-25-27(29-18-30-28(25)26(22)24)23-13-11-21(12-14-23)20-7-4-3-5-8-20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6,9-13,15-16,18-20H,3-5,7-8,17H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: GENSTAGAYGNONP-SWPBDETKSA-N
• XLogP: 12.14
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.16
LogP ≤ 5	12.14
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 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 162692684) is 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)Cc1cccc2ccc3c(-c4[c-]cc(C5CCCCC5)cc4)ncnc3c12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The InChIKey is GENSTAGAYGNONP-SWPBDETKSA-N. The full InChI is InChI=1S/C28H29N2.C15H28O2.Ir/c1-19(2)17-24-10-6-9-22-15-16-25-27(29-18-30-28(25)26(22)24)23-13-11-21(12-14-23)20-7-4-3-5-8-20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6,9-13,15-16,18-20H,3-5,7-8,17H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 826.16 g/mol, XLogP of 12.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162692684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).