4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline

C49H33F2N7S — CID 140866408

About 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline

4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (PubChem CID 140866408) has the molecular formula C49H33F2N7S and a molecular weight of 789.92 g/mol. Its IUPAC name is 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
• PubChem CID: 140866408
• Molecular Formula: C49H33F2N7S
• Molecular Weight: 789.92 g/mol
• Exact Mass: 789.25
• IUPAC Name: 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
• SMILES: Fc1cccc(F)c1Cn1nnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3[n-][s+]nc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21
• InChI: InChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-45(34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38)47-46(53-59-54-47)44(48(49)52-55-56)33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36/h1-31H,32H2
• InChIKey: MHMILNHUTXTJAN-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 64.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.92
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (CID 140866408) is 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is Fc1cccc(F)c1Cn1nnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3[n-][s+]nc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c21.

What is the InChIKey of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?

The InChIKey is MHMILNHUTXTJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-49-45(34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38)47-46(53-59-54-47)44(48(49)52-55-56)33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36/h1-31H,32H2.

What are the key properties of 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline?

4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline has a molecular weight of 789.92 g/mol, XLogP of 12.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 140866408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).