4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline

C49H36FN7S — CID 136509640

IUPAC4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)NSN4)cc1
InChIInChI=1S/C49H36FN7S/c50-37-27-21-34(22-28-37)33-55-49-45(36-25-31-43(32-26-36)57(40-17-9-3-10-18-40)41-19-11-4-12-20-41)47-46(52-58-53-47)44(48(49)51-54-55)35-23-29-42(30-24-35)56(38-13-5-1-6-14-38)39-15-7-2-8-16-39/h1-32,52-53H,33H2
InChIKeyPKVXMSZMUPXMRW-UHFFFAOYSA-N
MW773.94 g/mol
LogP13.29
Rot. Bonds10

About 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline

4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (PubChem CID 136509640) has the molecular formula C49H36FN7S and a molecular weight of 773.94 g/mol. Its IUPAC name is 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
PubChem CID136509640
Molecular FormulaC49H36FN7S
Molecular Weight773.94 g/mol
Exact Mass773.27
IUPAC Name4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)NSN4)cc1
InChIInChI=1S/C49H36FN7S/c50-37-27-21-34(22-28-37)33-55-49-45(36-25-31-43(32-26-36)57(40-17-9-3-10-18-40)41-19-11-4-12-20-41)47-46(52-58-53-47)44(48(49)51-54-55)35-23-29-42(30-24-35)56(38-13-5-1-6-14-38)39-15-7-2-8-16-39/h1-32,52-53H,33H2
InChIKeyPKVXMSZMUPXMRW-UHFFFAOYSA-N
XLogP13.29
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (CID 136509640) is 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline is Fc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)NSN4)cc1.
What is the InChIKey of 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The InChIKey is PKVXMSZMUPXMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36FN7S/c50-37-27-21-34(22-28-37)33-55-49-45(36-25-31-43(32-26-36)57(40-17-9-3-10-18-40)41-19-11-4-12-20-41)47-46(52-58-53-47)44(48(49)51-54-55)35-23-29-42(30-24-35)56(38-13-5-1-6-14-38)39-15-7-2-8-16-39/h1-32,52-53H,33H2.
What are the key properties of 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline has a molecular weight of 773.94 g/mol, XLogP of 13.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 136509640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).