6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine

C40H36N6 — CID 143917976

About 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine

6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine (PubChem CID 143917976) has the molecular formula C40H36N6 and a molecular weight of 600.77 g/mol. Its IUPAC name is 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine.

Molecular Properties

• Compound Name: 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine
• PubChem CID: 143917976
• Molecular Formula: C40H36N6
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.30
• IUPAC Name: 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine
• SMILES: C=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2cc(C)c(-c3ccc(N(C4=CCCC=C4)c4ccccc4)nn3)cc2C)nn1
• InChI: InChI=1S/C40H36N6/c1-5-16-31(6-2)45(32-17-10-7-11-18-32)39-25-23-37(41-43-39)35-27-30(4)36(28-29(35)3)38-24-26-40(44-42-38)46(33-19-12-8-13-20-33)34-21-14-9-15-22-34/h5-8,10-14,16-28H,1-2,9,15H2,3-4H3/b31-16+
• InChIKey: QMQFQSLKFPKGTO-WCMJOSRZSA-N
• XLogP: 9.98
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine?

The IUPAC name of 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine (CID 143917976) is 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine.

What is the SMILES notation for 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine?

The canonical SMILES for 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine is C=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2cc(C)c(-c3ccc(N(C4=CCCC=C4)c4ccccc4)nn3)cc2C)nn1.

What is the InChIKey of 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine?

The InChIKey is QMQFQSLKFPKGTO-WCMJOSRZSA-N. The full InChI is InChI=1S/C40H36N6/c1-5-16-31(6-2)45(32-17-10-7-11-18-32)39-25-23-37(41-43-39)35-27-30(4)36(28-29(35)3)38-24-26-40(44-42-38)46(33-19-12-8-13-20-33)34-21-14-9-15-22-34/h5-8,10-14,16-28H,1-2,9,15H2,3-4H3/b31-16+.

What are the key properties of 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine?

6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine has a molecular weight of 600.77 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyridazin-3-yl]-2,5-dimethylphenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyridazin-3-amine is sourced from PubChem (CID 143917976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).