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

C32H29N7O — CID 45028637

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

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 45028637) has the molecular formula C32H29N7O and a molecular weight of 527.63 g/mol. Its IUPAC name is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• PubChem CID: 45028637
• Molecular Formula: C32H29N7O
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.24
• IUPAC Name: (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• SMILES: CN(C)c1ccc(/C=C/C(=O)c2cccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C32H29N7O/c1-39(2)28-19-16-23(17-20-28)18-21-29(40)24-10-9-15-27(22-24)35-32-37-30(33-25-11-5-3-6-12-25)36-31(38-32)34-26-13-7-4-8-14-26/h3-22H,1-2H3,(H3,33,34,35,36,37,38)/b21-18+
• InChIKey: OYKPZFBVMGWLLV-DYTRJAOYSA-N
• XLogP: 7.06
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 45028637) is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-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-[4-(dimethylamino)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2cccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c2)cc1.

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

The InChIKey is OYKPZFBVMGWLLV-DYTRJAOYSA-N. The full InChI is InChI=1S/C32H29N7O/c1-39(2)28-19-16-23(17-20-28)18-21-29(40)24-10-9-15-27(22-24)35-32-37-30(33-25-11-5-3-6-12-25)36-31(38-32)34-26-13-7-4-8-14-26/h3-22H,1-2H3,(H3,33,34,35,36,37,38)/b21-18+.

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

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 527.63 g/mol, XLogP of 7.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 45028637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).