(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium

C36H47IrN2O2Se- — CID 164807601

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium (PubChem CID 164807601) has the molecular formula C36H47IrN2O2Se- and a molecular weight of 810.96 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium
• PubChem CID: 164807601
• Molecular Formula: C36H47IrN2O2Se-
• Molecular Weight: 810.96 g/mol
• Exact Mass: 812.24
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc3ccc4cc(CC(C)(C)C)ccc4c3n2)[se]c1C.[Ir]
• InChI: InChI=1S/C23H23N2Se.C13H24O2.Ir/c1-14-10-20(26-15(14)2)22-24-13-18-8-7-17-11-16(12-23(3,4)5)6-9-19(17)21(18)25-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: FOQMMJBYQBVIIM-DZTQYQPZSA-N
• XLogP: 9.38
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	9.38
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': 'heavy_metal', '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;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium (CID 164807601) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc3ccc4cc(CC(C)(C)C)ccc4c3n2)[se]c1C.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium?

The InChIKey is FOQMMJBYQBVIIM-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H23N2Se.C13H24O2.Ir/c1-14-10-20(26-15(14)2)22-24-13-18-8-7-17-11-16(12-23(3,4)5)6-9-19(17)21(18)25-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13H,12H2,1-5H3;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;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium has a molecular weight of 810.96 g/mol, XLogP of 9.38, 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;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium is sourced from PubChem (CID 164807601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).