4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H56IrNO2- — CID 171746669

About 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171746669) has the molecular formula C43H56IrNO2- and a molecular weight of 811.14 g/mol. Its IUPAC name is 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 171746669
• Molecular Formula: C43H56IrNO2-
• Molecular Weight: 811.14 g/mol
• Exact Mass: 811.39
• IUPAC Name: 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(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(C(C)C)cc(-c3cc(C4CCCCC4)c4ccccc4n3)[c-]c2c1.[Ir]
• InChI: InChI=1S/C30H32N.C13H24O2.Ir/c1-19(2)26-17-23(16-24-15-20(3)14-21(4)30(24)26)29-18-27(22-10-6-5-7-11-22)25-12-8-9-13-28(25)31-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,12-15,17-19,22H,5-7,10-11H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: DRUCTLBNPSARKW-DZTQYQPZSA-N
• XLogP: 12.51
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.14
LogP ≤ 5	12.51
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-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171746669) is 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(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(C(C)C)cc(-c3cc(C4CCCCC4)c4ccccc4n3)[c-]c2c1.[Ir].

What is the InChIKey of 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is DRUCTLBNPSARKW-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H32N.C13H24O2.Ir/c1-19(2)26-17-23(16-24-15-20(3)14-21(4)30(24)26)29-18-27(22-10-6-5-7-11-22)25-12-8-9-13-28(25)31-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,12-15,17-19,22H,5-7,10-11H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 811.14 g/mol, XLogP of 12.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171746669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).