4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C38H49IrN2O2- — CID 162692902

About 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 162692902) has the molecular formula C38H49IrN2O2- and a molecular weight of 758.04 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 162692902
• Molecular Formula: C38H49IrN2O2-
• Molecular Weight: 758.04 g/mol
• Exact Mass: 758.34
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncnc3c2ccc2cc(CC(C)C)cc(C)c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C25H25N2.C13H24O2.Ir/c1-15(2)8-19-12-18(5)23-20(13-19)6-7-22-24(26-14-27-25(22)23)21-10-16(3)9-17(4)11-21;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h6-7,9-10,12-15H,8H2,1-5H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: FOHTYOBTMBAKSC-MEILSSRFSA-N
• XLogP: 10.24
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.04
LogP ≤ 5	10.24
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-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 162692902) is 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncnc3c2ccc2cc(CC(C)C)cc(C)c23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is FOHTYOBTMBAKSC-MEILSSRFSA-N. The full InChI is InChI=1S/C25H25N2.C13H24O2.Ir/c1-15(2)8-19-12-18(5)23-20(13-19)6-7-22-24(26-14-27-25(22)23)21-10-16(3)9-17(4)11-21;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h6-7,9-10,12-15H,8H2,1-5H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 758.04 g/mol, XLogP of 10.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162692902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).