2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline

C49H37N5 — CID 154596856

About 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline

2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline (PubChem CID 154596856) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
• PubChem CID: 154596856
• Molecular Formula: C49H37N5
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.30
• IUPAC Name: 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
• SMILES: [H]/N=C(/c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2-3)c1)c1ccccc1Nc1ccccc1
• InChI: InChI=1S/C49H37N5/c1-49(2)42-30-35(34-19-14-20-36(29-34)45(50)41-23-12-13-24-44(41)51-38-21-10-5-11-22-38)25-27-39(42)40-28-26-37(31-43(40)49)48-53-46(32-15-6-3-7-16-32)52-47(54-48)33-17-8-4-9-18-33/h3-31,50-51H,1-2H3/b50-45-
• InChIKey: CDSNTHCFURJMNQ-JDKRGUCDSA-N
• XLogP: 12.01
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline?

The IUPAC name of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline (CID 154596856) is 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline.

What is the SMILES notation for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline?

The canonical SMILES for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline is [H]/N=C(/c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2-3)c1)c1ccccc1Nc1ccccc1.

What is the InChIKey of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline?

The InChIKey is CDSNTHCFURJMNQ-JDKRGUCDSA-N. The full InChI is InChI=1S/C49H37N5/c1-49(2)42-30-35(34-19-14-20-36(29-34)45(50)41-23-12-13-24-44(41)51-38-21-10-5-11-22-38)25-27-39(42)40-28-26-37(31-43(40)49)48-53-46(32-15-6-3-7-16-32)52-47(54-48)33-17-8-4-9-18-33/h3-31,50-51H,1-2H3/b50-45-.

What are the key properties of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline?

2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline has a molecular weight of 695.87 g/mol, XLogP of 12.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline is sourced from PubChem (CID 154596856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).