8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline

C52H35N5 — CID 171421936

About 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline

8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 171421936) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
• PubChem CID: 171421936
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
• SMILES: [C-]#[N+]c1cccc2c1-c1ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4cccc5cccnc45)c3)cc1C2(C)C
• InChI: InChI=1S/C52H35N5/c1-52(2)44-20-11-21-46(53-3)47(44)43-27-26-38(32-45(43)52)39-29-40(42-19-10-17-35-18-12-28-54-48(35)42)31-41(30-39)51-56-49(36-15-8-5-9-16-36)55-50(57-51)37-24-22-34(23-25-37)33-13-6-4-7-14-33/h4-32H,1-2H3
• InChIKey: OCXLZYORLYETPG-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 55.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?

The IUPAC name of 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline (CID 171421936) is 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline.

What is the SMILES notation for 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?

The canonical SMILES for 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline is [C-]#[N+]c1cccc2c1-c1ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4cccc5cccnc45)c3)cc1C2(C)C.

What is the InChIKey of 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?

The InChIKey is OCXLZYORLYETPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-52(2)44-20-11-21-46(53-3)47(44)43-27-26-38(32-45(43)52)39-29-40(42-19-10-17-35-18-12-28-54-48(35)42)31-41(30-39)51-56-49(36-15-8-5-9-16-36)55-50(57-51)37-24-22-34(23-25-37)33-13-6-4-7-14-33/h4-32H,1-2H3.

What are the key properties of 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?

8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 729.89 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 171421936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).