4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium

C38H54IrNO2- — CID 166026596

About 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium

4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium (PubChem CID 166026596) has the molecular formula C38H54IrNO2- and a molecular weight of 749.07 g/mol. Its IUPAC name is 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium
• PubChem CID: 166026596
• Molecular Formula: C38H54IrNO2-
• Molecular Weight: 749.07 g/mol
• Exact Mass: 749.38
• IUPAC Name: 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium
• SMILES: CC(C)CC(C)(C)C(=O)/C=C(\O)C(C)(C)CC(C)C.CCC(C)c1cc(-c2[c-]c(C)cc(C)c2)nc2ccccc12.[Ir]
• InChI: InChI=1S/C21H22N.C17H32O2.Ir/c1-5-16(4)19-13-21(17-11-14(2)10-15(3)12-17)22-20-9-7-6-8-18(19)20;1-12(2)10-16(5,6)14(18)9-15(19)17(7,8)11-13(3)4;/h6-11,13,16H,5H2,1-4H3;9,12-13,18H,10-11H2,1-8H3;/q-1;;/b;14-9-
• InChIKey: NXHKULJJNYEAQO-XQKBYGRFSA-N
• XLogP: 10.97
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.07
LogP ≤ 5	10.97
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 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium?

The IUPAC name of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium (CID 166026596) is 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium.

What is the SMILES notation for 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium?

The canonical SMILES for 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium is CC(C)CC(C)(C)C(=O)/C=C(\O)C(C)(C)CC(C)C.CCC(C)c1cc(-c2[c-]c(C)cc(C)c2)nc2ccccc12.[Ir].

What is the InChIKey of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium?

The InChIKey is NXHKULJJNYEAQO-XQKBYGRFSA-N. The full InChI is InChI=1S/C21H22N.C17H32O2.Ir/c1-5-16(4)19-13-21(17-11-14(2)10-15(3)12-17)22-20-9-7-6-8-18(19)20;1-12(2)10-16(5,6)14(18)9-15(19)17(7,8)11-13(3)4;/h6-11,13,16H,5H2,1-4H3;9,12-13,18H,10-11H2,1-8H3;/q-1;;/b;14-9-;.

What are the key properties of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium?

4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium has a molecular weight of 749.07 g/mol, XLogP of 10.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium is sourced from PubChem (CID 166026596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).