(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline

C29H26IrN3O2- — CID 59288772

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline (PubChem CID 59288772) has the molecular formula C29H26IrN3O2- and a molecular weight of 640.76 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
• PubChem CID: 59288772
• Molecular Formula: C29H26IrN3O2-
• Molecular Weight: 640.76 g/mol
• Exact Mass: 641.17
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
• SMILES: CC(=O)/C=C(/C)O.Cc1cc[c-]c(-c2ccc3cc(-n4cccc4)c(-n4cccc4)cc3n2)c1.[Ir]
• InChI: InChI=1S/C24H18N3.C5H8O2.Ir/c1-18-7-6-8-19(15-18)21-10-9-20-16-23(26-11-2-3-12-26)24(17-22(20)25-21)27-13-4-5-14-27;1-4(6)3-5(2)7;/h2-7,9-17H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: AZZNTNXONADMGT-LWFKIUJUSA-N
• XLogP: 6.63
• TPSA: 60.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline (CID 59288772) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline is CC(=O)/C=C(/C)O.Cc1cc[c-]c(-c2ccc3cc(-n4cccc4)c(-n4cccc4)cc3n2)c1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline?

The InChIKey is AZZNTNXONADMGT-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H18N3.C5H8O2.Ir/c1-18-7-6-8-19(15-18)21-10-9-20-16-23(26-11-2-3-12-26)24(17-22(20)25-21)27-13-4-5-14-27;1-4(6)3-5(2)7;/h2-7,9-17H,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-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline?

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline has a molecular weight of 640.76 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline is sourced from PubChem (CID 59288772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).