2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C41H34IrNO2- — CID 162471382

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 162471382) has the molecular formula C41H34IrNO2- and a molecular weight of 764.95 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 162471382
• Molecular Formula: C41H34IrNO2-
• Molecular Weight: 764.95 g/mol
• Exact Mass: 765.22
• IUPAC Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.[Ir]
• InChI: InChI=1S/C36H26N.C5H8O2.Ir/c1-36(2)32-16-10-9-15-28(32)29-19-17-27(22-33(29)36)35-23-30(25-13-7-4-8-14-25)31-21-26(18-20-34(31)37-35)24-11-5-3-6-12-24;1-4(6)3-5(2)7;/h3-16,18-23H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: VYNJWGJNXJQLIN-LWFKIUJUSA-N
• XLogP: 10.38
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	10.38
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-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 162471382) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.[Ir].

What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is VYNJWGJNXJQLIN-LWFKIUJUSA-N. The full InChI is InChI=1S/C36H26N.C5H8O2.Ir/c1-36(2)32-16-10-9-15-28(32)29-19-17-27(22-33(29)36)35-23-30(25-13-7-4-8-14-25)31-21-26(18-20-34(31)37-35)24-11-5-3-6-12-24;1-4(6)3-5(2)7;/h3-16,18-23H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 764.95 g/mol, XLogP of 10.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 162471382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).