1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine

C50H34F6N2 — CID 59751557

About 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine

1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine (PubChem CID 59751557) has the molecular formula C50H34F6N2 and a molecular weight of 776.82 g/mol. Its IUPAC name is 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine
• PubChem CID: 59751557
• Molecular Formula: C50H34F6N2
• Molecular Weight: 776.82 g/mol
• Exact Mass: 776.26
• IUPAC Name: 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine
• SMILES: Fc1cc(F)c(/C=C/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(/C=C/C=C/c5cc(F)c(F)cc5F)cc4)cc3)cc2)cc1F
• InChI: InChI=1S/C50H34F6N2/c51-45-33-49(55)47(53)31-37(45)13-9-7-11-35-19-23-41(24-20-35)57(39-15-3-1-4-16-39)43-27-29-44(30-28-43)58(40-17-5-2-6-18-40)42-25-21-36(22-26-42)12-8-10-14-38-32-48(54)50(56)34-46(38)52/h1-34H/b11-7+,12-8+,13-9+,14-10+
• InChIKey: AYPRXERONLNLCO-DQVHGGFXSA-N
• XLogP: 14.91
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.82
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine?

The IUPAC name of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine (CID 59751557) is 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine?

The canonical SMILES for 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine is Fc1cc(F)c(/C=C/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(/C=C/C=C/c5cc(F)c(F)cc5F)cc4)cc3)cc2)cc1F.

What is the InChIKey of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine?

The InChIKey is AYPRXERONLNLCO-DQVHGGFXSA-N. The full InChI is InChI=1S/C50H34F6N2/c51-45-33-49(55)47(53)31-37(45)13-9-7-11-35-19-23-41(24-20-35)57(39-15-3-1-4-16-39)43-27-29-44(30-28-43)58(40-17-5-2-6-18-40)42-25-21-36(22-26-42)12-8-10-14-38-32-48(54)50(56)34-46(38)52/h1-34H/b11-7+,12-8+,13-9+,14-10+.

What are the key properties of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine?

1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine has a molecular weight of 776.82 g/mol, XLogP of 14.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-diphenyl-1-N,4-N-bis[4-[(1E,3E)-4-(2,4,5-trifluorophenyl)buta-1,3-dienyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 59751557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).