2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C37H26N4 — CID 162776358

About 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 162776358) has the molecular formula C37H26N4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 162776358
• Molecular Formula: C37H26N4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C2(C)C
• InChI: InChI=1S/C37H26N4/c1-37(2)30-21-20-27(23-29(30)33-31(37)18-11-19-32(33)38-3)26-16-10-17-28(22-26)36-40-34(24-12-6-4-7-13-24)39-35(41-36)25-14-8-5-9-15-25/h4-23H,1-2H3
• InChIKey: NOMNTVLBEWCCJP-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 162776358) is 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C2(C)C.

What is the InChIKey of 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is NOMNTVLBEWCCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4/c1-37(2)30-21-20-27(23-29(30)33-31(37)18-11-19-32(33)38-3)26-16-10-17-28(22-26)36-40-34(24-12-6-4-7-13-24)39-35(41-36)25-14-8-5-9-15-25/h4-23H,1-2H3.

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

2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 526.64 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 162776358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).