2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C33H44IrNO2- — CID 155627691

About 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 155627691) has the molecular formula C33H44IrNO2- and a molecular weight of 678.94 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• PubChem CID: 155627691
• Molecular Formula: C33H44IrNO2-
• Molecular Weight: 678.94 g/mol
• Exact Mass: 679.30
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2nc3ccccc3c(CC(C)C)c2C)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H24N.C11H20O2.Ir/c1-14(2)10-20-17(5)22(18-12-15(3)11-16(4)13-18)23-21-9-7-6-8-19(20)21;1-8(2)5-10(12)7-11(13)6-9(3)4;/h6-9,11-12,14H,10H2,1-5H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-
• InChIKey: QQXKTWPFLSFVOY-YAJOTRLJSA-N
• XLogP: 8.91
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.94
LogP ≤ 5	8.91
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 155627691) is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2nc3ccccc3c(CC(C)C)c2C)cc(C)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The InChIKey is QQXKTWPFLSFVOY-YAJOTRLJSA-N. The full InChI is InChI=1S/C22H24N.C11H20O2.Ir/c1-14(2)10-20-17(5)22(18-12-15(3)11-16(4)13-18)23-21-9-7-6-8-19(20)21;1-8(2)5-10(12)7-11(13)6-9(3)4;/h6-9,11-12,14H,10H2,1-5H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 678.94 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 155627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).