2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C32H28IrNO3- — CID 155626171

About 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626171) has the molecular formula C32H28IrNO3- and a molecular weight of 666.80 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626171
• Molecular Formula: C32H28IrNO3-
• Molecular Weight: 666.80 g/mol
• Exact Mass: 667.17
• IUPAC Name: 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1cc2cnc(-c3[c-]ccc(-c4ccccc4)c3)cc2o1.[Ir]
• InChI: InChI=1S/C27H20NO.C5H8O2.Ir/c1-18-8-6-9-19(2)27(18)26-15-23-17-28-24(16-25(23)29-26)22-13-7-12-21(14-22)20-10-4-3-5-11-20;1-4(6)3-5(2)7;/h3-12,14-17H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: MJWAWECPINBNIY-LWFKIUJUSA-N
• XLogP: 8.28
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	8.28
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 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626171) is 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1cc2cnc(-c3[c-]ccc(-c4ccccc4)c3)cc2o1.[Ir].

What is the InChIKey of 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is MJWAWECPINBNIY-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H20NO.C5H8O2.Ir/c1-18-8-6-9-19(2)27(18)26-15-23-17-28-24(16-25(23)29-26)22-13-7-12-21(14-22)20-10-4-3-5-11-20;1-4(6)3-5(2)7;/h3-12,14-17H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 666.80 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).