2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C32H25FIrNO2- — CID 155620531

About 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155620531) has the molecular formula C32H25FIrNO2- and a molecular weight of 666.77 g/mol. Its IUPAC name is 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155620531
• Molecular Formula: C32H25FIrNO2-
• Molecular Weight: 666.77 g/mol
• Exact Mass: 667.15
• IUPAC Name: 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Fc1ccc[c-]c1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[Ir]
• InChI: InChI=1S/C27H17FN.C5H8O2.Ir/c28-25-14-8-7-13-22(25)27-18-23(20-11-5-2-6-12-20)24-17-21(15-16-26(24)29-27)19-9-3-1-4-10-19;1-4(6)3-5(2)7;/h1-12,14-18H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: XEAMXJWXFDKLCF-LWFKIUJUSA-N
• XLogP: 8.21
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155620531) is 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1ccc[c-]c1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[Ir].

What is the InChIKey of 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is XEAMXJWXFDKLCF-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H17FN.C5H8O2.Ir/c28-25-14-8-7-13-22(25)27-18-23(20-11-5-2-6-12-20)24-17-21(15-16-26(24)29-27)19-9-3-1-4-10-19;1-4(6)3-5(2)7;/h1-12,14-18H;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 666.77 g/mol, XLogP of 8.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155620531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).