(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one

C30H24N6O — CID 45028632

About (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 45028632) has the molecular formula C30H24N6O and a molecular weight of 484.56 g/mol. Its IUPAC name is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one
• PubChem CID: 45028632
• Molecular Formula: C30H24N6O
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.20
• IUPAC Name: (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
• InChI: InChI=1S/C30H24N6O/c37-27(20-19-22-11-4-1-5-12-22)23-13-10-18-26(21-23)33-30-35-28(31-24-14-6-2-7-15-24)34-29(36-30)32-25-16-8-3-9-17-25/h1-21H,(H3,31,32,33,34,35,36)/b20-19+
• InChIKey: LITBJNZCRNBTEM-FMQUCBEESA-N
• XLogP: 7.00
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one (CID 45028632) is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.

What is the InChIKey of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one?

The InChIKey is LITBJNZCRNBTEM-FMQUCBEESA-N. The full InChI is InChI=1S/C30H24N6O/c37-27(20-19-22-11-4-1-5-12-22)23-13-10-18-26(21-23)33-30-35-28(31-24-14-6-2-7-15-24)34-29(36-30)32-25-16-8-3-9-17-25/h1-21H,(H3,31,32,33,34,35,36)/b20-19+.

What are the key properties of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one?

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 484.56 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 45028632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).