(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium

C41H53IrN2O2- — CID 156667260

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium (PubChem CID 156667260) has the molecular formula C41H53IrN2O2- and a molecular weight of 798.10 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium
• PubChem CID: 156667260
• Molecular Formula: C41H53IrN2O2-
• Molecular Weight: 798.10 g/mol
• Exact Mass: 798.37
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C4CCC(C)(C)CC4)ccnc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C28H29N2.C13H24O2.Ir/c1-18-15-19(2)17-21(16-18)26-24-6-5-23-22(20-7-11-28(3,4)12-8-20)9-13-30-27(23)25(24)10-14-29-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-6,9-10,13-16,20H,7-8,11-12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: FAQSQKTVLBTADV-DZTQYQPZSA-N
• XLogP: 11.42
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.10
LogP ≤ 5	11.42
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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium (CID 156667260) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C4CCC(C)(C)CC4)ccnc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium?

The InChIKey is FAQSQKTVLBTADV-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H29N2.C13H24O2.Ir/c1-18-15-19(2)17-21(16-18)26-24-6-5-23-22(20-7-11-28(3,4)12-8-20)9-13-30-27(23)25(24)10-14-29-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-6,9-10,13-16,20H,7-8,11-12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium has a molecular weight of 798.10 g/mol, XLogP of 11.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium is sourced from PubChem (CID 156667260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).