1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine

C61H50N4 — CID 130205076

About 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine

1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 130205076) has the molecular formula C61H50N4 and a molecular weight of 839.10 g/mol. Its IUPAC name is 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 130205076
• Molecular Formula: C61H50N4
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.40
• IUPAC Name: 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: C=C/C(=C\C=C(/C)N(c1ccc(-c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C61H50N4/c1-3-51(63(52-24-12-5-13-25-52)59-44-46-61(47-45-59)65(55-30-18-8-19-31-55)56-32-20-9-21-33-56)37-34-48(2)62(57-38-35-50(36-39-57)49-22-10-4-11-23-49)58-40-42-60(43-41-58)64(53-26-14-6-15-27-53)54-28-16-7-17-29-54/h3-47H,1H2,2H3/b48-34+,51-37+
• InChIKey: AEAOUSANKKRSPF-MTYMHAJPSA-N
• XLogP: 17.24
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 130205076) is 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine is C=C/C(=C\C=C(/C)N(c1ccc(-c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is AEAOUSANKKRSPF-MTYMHAJPSA-N. The full InChI is InChI=1S/C61H50N4/c1-3-51(63(52-24-12-5-13-25-52)59-44-46-61(47-45-59)65(55-30-18-8-19-31-55)56-32-20-9-21-33-56)37-34-48(2)62(57-38-35-50(36-39-57)49-22-10-4-11-23-49)58-40-42-60(43-41-58)64(53-26-14-6-15-27-53)54-28-16-7-17-29-54/h3-47H,1H2,2H3/b48-34+,51-37+.

What are the key properties of 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine?

1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 839.10 g/mol, XLogP of 17.24, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 130205076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).