4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline

C48H41N7 — CID 134292107

About 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline

4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline (PubChem CID 134292107) has the molecular formula C48H41N7 and a molecular weight of 715.91 g/mol. Its IUPAC name is 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
• PubChem CID: 134292107
• Molecular Formula: C48H41N7
• Molecular Weight: 715.91 g/mol
• Exact Mass: 715.34
• IUPAC Name: 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
• SMILES: C=Nc1c(N=C)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nn(CC(C)C)nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C48H41N7/c1-34(2)33-53-51-47-43(35-25-29-41(30-26-35)54(37-17-9-5-10-18-37)38-19-11-6-12-20-38)45(49-3)46(50-4)44(48(47)52-53)36-27-31-42(32-28-36)55(39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-32,34H,3-4,33H2,1-2H3
• InChIKey: PTMGEHIQYMKCDE-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 61.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.91
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline (CID 134292107) is 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline is C=Nc1c(N=C)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nn(CC(C)C)nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?

The InChIKey is PTMGEHIQYMKCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N7/c1-34(2)33-53-51-47-43(35-25-29-41(30-26-35)54(37-17-9-5-10-18-37)38-19-11-6-12-20-38)45(49-3)46(50-4)44(48(47)52-53)36-27-31-42(32-28-36)55(39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-32,34H,3-4,33H2,1-2H3.

What are the key properties of 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?

4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline has a molecular weight of 715.91 g/mol, XLogP of 13.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 134292107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).