2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C46H62IrNO2- — CID 153484590

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 153484590) has the molecular formula C46H62IrNO2- and a molecular weight of 853.22 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 153484590
• Molecular Formula: C46H62IrNO2-
• Molecular Weight: 853.22 g/mol
• Exact Mass: 853.44
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
• InChI: InChI=1S/C33H38N.C13H24O2.Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: IPYSBPYLMGWFBH-DZTQYQPZSA-N
• XLogP: 13.32
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.22
LogP ≤ 5	13.32
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-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 153484590) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is IPYSBPYLMGWFBH-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H38N.C13H24O2.Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 853.22 g/mol, XLogP of 13.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 153484590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).