(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium

C36H44IrNO2S- — CID 164705043

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium (PubChem CID 164705043) has the molecular formula C36H44IrNO2S- and a molecular weight of 747.04 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
• PubChem CID: 164705043
• Molecular Formula: C36H44IrNO2S-
• Molecular Weight: 747.04 g/mol
• Exact Mass: 747.27
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C)c(-c4ccc(C)cc4)sc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C23H20NS.C13H24O2.Ir/c1-14-5-7-18(8-6-14)22-17(4)20-9-10-24-21(23(20)25-22)19-12-15(2)11-16(3)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: QYGWMKPSKSPSIM-DZTQYQPZSA-N
• XLogP: 10.53
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.04
LogP ≤ 5	10.53
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'}

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)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium (CID 164705043) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;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)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C)c(-c4ccc(C)cc4)sc23)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)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium?

The InChIKey is QYGWMKPSKSPSIM-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H20NS.C13H24O2.Ir/c1-14-5-7-18(8-6-14)22-17(4)20-9-10-24-21(23(20)25-22)19-12-15(2)11-16(3)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,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)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium has a molecular weight of 747.04 g/mol, XLogP of 10.53, 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)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium is sourced from PubChem (CID 164705043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).