2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide

C53H43IrN3-2 — CID 159163570

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide (PubChem CID 159163570) has the molecular formula C53H43IrN3-2 and a molecular weight of 914.17 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide
• PubChem CID: 159163570
• Molecular Formula: C53H43IrN3-2
• Molecular Weight: 914.17 g/mol
• Exact Mass: 914.31
• IUPAC Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide
• SMILES: C/C(=C/C(C)=N\c1ccccc1)[N-]c1ccccc1.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.[Ir]
• InChI: InChI=1S/C36H26N.C17H17N2.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;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;/h3-16,18-23H,1-2H3;3-13H,1-2H3;/q2*-1;/b;14-13-,19-15-
• InChIKey: CGUOPXOPLKFOKF-VGFPTDOFSA-N
• XLogP: 14.73
• TPSA: 39.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.17
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_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;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide?

The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide (CID 159163570) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide.

What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide?

The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide is C/C(=C/C(C)=N\c1ccccc1)[N-]c1ccccc1.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;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide?

The InChIKey is CGUOPXOPLKFOKF-VGFPTDOFSA-N. The full InChI is InChI=1S/C36H26N.C17H17N2.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;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;/h3-16,18-23H,1-2H3;3-13H,1-2H3;/q2*-1;/b;14-13-,19-15-;.

What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide?

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide has a molecular weight of 914.17 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide is sourced from PubChem (CID 159163570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).