1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine

C50H37N5 — CID 176869704

About 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine

1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine (PubChem CID 176869704) has the molecular formula C50H37N5 and a molecular weight of 707.88 g/mol. Its IUPAC name is 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine.

Molecular Properties

• Compound Name: 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine
• PubChem CID: 176869704
• Molecular Formula: C50H37N5
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.30
• IUPAC Name: 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine
• SMILES: [H]/N=C(\c1cccc(-c2cccc(-c3cccc(C4=NC(c5ccccc5)=NC(c5ccccc5)N4)c3)c2)c1)c1c(Nc2ccccc2)ccc2ccccc12
• InChI: InChI=1S/C50H37N5/c51-47(46-44-28-11-10-15-34(44)29-30-45(46)52-43-26-8-3-9-27-43)41-24-13-22-39(32-41)37-20-12-21-38(31-37)40-23-14-25-42(33-40)50-54-48(35-16-4-1-5-17-35)53-49(55-50)36-18-6-2-7-19-36/h1-33,48,51-52H,(H,53,54,55)/b51-47+
• InChIKey: LRZRQRPJDBGCEC-SBTUKGQASA-N
• XLogP: 11.83
• TPSA: 72.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	3
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 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine?

The IUPAC name of 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine (CID 176869704) is 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine.

What is the SMILES notation for 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine?

The canonical SMILES for 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine is [H]/N=C(\c1cccc(-c2cccc(-c3cccc(C4=NC(c5ccccc5)=NC(c5ccccc5)N4)c3)c2)c1)c1c(Nc2ccccc2)ccc2ccccc12.

What is the InChIKey of 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine?

The InChIKey is LRZRQRPJDBGCEC-SBTUKGQASA-N. The full InChI is InChI=1S/C50H37N5/c51-47(46-44-28-11-10-15-34(44)29-30-45(46)52-43-26-8-3-9-27-43)41-24-13-22-39(32-41)37-20-12-21-38(31-37)40-23-14-25-42(33-40)50-54-48(35-16-4-1-5-17-35)53-49(55-50)36-18-6-2-7-19-36/h1-33,48,51-52H,(H,53,54,55)/b51-47+.

What are the key properties of 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine?

1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine has a molecular weight of 707.88 g/mol, XLogP of 11.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]benzenecarboximidoyl]-N-phenylnaphthalen-2-amine is sourced from PubChem (CID 176869704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).