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

C31H26IrNO3- — CID 155626083

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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine (PubChem CID 155626083) has the molecular formula C31H26IrNO3- and a molecular weight of 652.77 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
• PubChem CID: 155626083
• Molecular Formula: C31H26IrNO3-
• Molecular Weight: 652.77 g/mol
• Exact Mass: 653.15
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
• SMILES: CC(=O)/C=C(/C)O.Cc1ccc(-c2cc3cc(-c4[c-]ccc(-c5ccccc5)c4)ncc3o2)cc1.[Ir]
• InChI: InChI=1S/C26H18NO.C5H8O2.Ir/c1-18-10-12-20(13-11-18)25-16-23-15-24(27-17-26(23)28-25)22-9-5-8-21(14-22)19-6-3-2-4-7-19;1-4(6)3-5(2)7;/h2-8,10-17H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: AUAARYYADSEMBI-LWFKIUJUSA-N
• XLogP: 7.97
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	7.97
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)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine (CID 155626083) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine.

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

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine is CC(=O)/C=C(/C)O.Cc1ccc(-c2cc3cc(-c4[c-]ccc(-c5ccccc5)c4)ncc3o2)cc1.[Ir].

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

The InChIKey is AUAARYYADSEMBI-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H18NO.C5H8O2.Ir/c1-18-10-12-20(13-11-18)25-16-23-15-24(27-17-26(23)28-25)22-9-5-8-21(14-22)19-6-3-2-4-7-19;1-4(6)3-5(2)7;/h2-8,10-17H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine has a molecular weight of 652.77 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine is sourced from PubChem (CID 155626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).