1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine

C75H59N5 — CID 138701540

About 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine

1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine (PubChem CID 138701540) has the molecular formula C75H59N5 and a molecular weight of 1030.33 g/mol. Its IUPAC name is 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
• PubChem CID: 138701540
• Molecular Formula: C75H59N5
• Molecular Weight: 1030.33 g/mol
• Exact Mass: 1029.48
• IUPAC Name: 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc(N(c3cccc(C)c3)c3ccccc3-c3cccc(N(c4ccccc4)c4ccc(/C(=N/c5ccccc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)c3)cc2)c1
• InChI: InChI=1S/C75H59N5/c1-56-23-20-36-70(53-56)78(64-32-14-6-15-33-64)68-49-51-69(52-50-68)80(71-37-21-24-57(2)54-71)74-40-19-18-39-73(74)60-25-22-38-72(55-60)79(65-34-16-7-17-35-65)67-47-43-59(44-48-67)75(76-61-26-8-3-9-27-61)58-41-45-66(46-42-58)77(62-28-10-4-11-29-62)63-30-12-5-13-31-63/h3-55H,1-2H3/b76-75+
• InChIKey: RBWUAQORTONPDC-ZMFPCWMMSA-N
• XLogP: 21.02
• TPSA: 25.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.33
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine?

The IUPAC name of 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine (CID 138701540) is 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine?

The canonical SMILES for 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine is Cc1cccc(N(c2ccccc2)c2ccc(N(c3cccc(C)c3)c3ccccc3-c3cccc(N(c4ccccc4)c4ccc(/C(=N/c5ccccc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)c3)cc2)c1.

What is the InChIKey of 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine?

The InChIKey is RBWUAQORTONPDC-ZMFPCWMMSA-N. The full InChI is InChI=1S/C75H59N5/c1-56-23-20-36-70(53-56)78(64-32-14-6-15-33-64)68-49-51-69(52-50-68)80(71-37-21-24-57(2)54-71)74-40-19-18-39-73(74)60-25-22-38-72(55-60)79(65-34-16-7-17-35-65)67-47-43-59(44-48-67)75(76-61-26-8-3-9-27-61)58-41-45-66(46-42-58)77(62-28-10-4-11-29-62)63-30-12-5-13-31-63/h3-55H,1-2H3/b76-75+.

What are the key properties of 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine?

1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine has a molecular weight of 1030.33 g/mol, XLogP of 21.02, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis(3-methylphenyl)-1-N-phenyl-4-N-[2-[3-(N-[4-[N-phenyl-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 138701540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).