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

C27H26IrNO2S- — CID 155626669

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

6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626669) has the molecular formula C27H26IrNO2S- and a molecular weight of 620.79 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626669
• Molecular Formula: C27H26IrNO2S-
• Molecular Weight: 620.79 g/mol
• Exact Mass: 621.13
• IUPAC Name: 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4ccc(C)cc4)cc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H18NS.C5H8O2.Ir/c1-14-4-6-17(7-5-14)21-11-19-13-23-20(12-22(19)24-21)18-9-15(2)8-16(3)10-18;1-4(6)3-5(2)7;/h4-9,11-13H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: DJRJDSKYSWARFS-LWFKIUJUSA-N
• XLogP: 7.39
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.39
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 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626669) is 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4ccc(C)cc4)cc3cn2)cc(C)c1.[Ir].

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

The InChIKey is DJRJDSKYSWARFS-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H18NS.C5H8O2.Ir/c1-14-4-6-17(7-5-14)21-11-19-13-23-20(12-22(19)24-21)18-9-15(2)8-16(3)10-18;1-4(6)3-5(2)7;/h4-9,11-13H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 620.79 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).