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

C40H44IrNO2S- — CID 155626092

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium (PubChem CID 155626092) has the molecular formula C40H44IrNO2S- and a molecular weight of 795.08 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium
• PubChem CID: 155626092
• Molecular Formula: C40H44IrNO2S-
• Molecular Weight: 795.08 g/mol
• Exact Mass: 795.27
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc3sc(-c4ccccc4)c(-c4ccccc4)c3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C27H20NS.C13H24O2.Ir/c1-18-13-19(2)15-22(14-18)24-16-25-23(17-28-24)26(20-9-5-3-6-10-20)27(29-25)21-11-7-4-8-12-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-14,16-17H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: OZBODORFSBIPMS-DZTQYQPZSA-N
• XLogP: 11.58
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.08
LogP ≤ 5	11.58
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;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium (CID 155626092) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc3sc(-c4ccccc4)c(-c4ccccc4)c3cn2)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium?

The InChIKey is OZBODORFSBIPMS-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H20NS.C13H24O2.Ir/c1-18-13-19(2)15-22(14-18)24-16-25-23(17-28-24)26(20-9-5-3-6-10-20)27(29-25)21-11-7-4-8-12-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-14,16-17H,1-2H3;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;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium has a molecular weight of 795.08 g/mol, XLogP of 11.58, 10 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;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium is sourced from PubChem (CID 155626092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).