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

C49H34FN7S — CID 140866416

IUPAC4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4[n-][s+]nc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c32)cc1
InChIInChI=1S/C49H34FN7S/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/h1-32H,33H2
InChIKeyVEXSZSJDBIBRSQ-UHFFFAOYSA-N
MW771.93 g/mol
LogP12.74
Rot. Bonds10

About 4-[7-[(4-fluorophenyl)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-[(4-fluorophenyl)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 140866416) has the molecular formula C49H34FN7S and a molecular weight of 771.93 g/mol. Its IUPAC name is 4-[7-[(4-fluorophenyl)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 Name4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
PubChem CID140866416
Molecular FormulaC49H34FN7S
Molecular Weight771.93 g/mol
Exact Mass771.26
IUPAC Name4-[7-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4[n-][s+]nc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c32)cc1
InChIInChI=1S/C49H34FN7S/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/h1-32H,33H2
InChIKeyVEXSZSJDBIBRSQ-UHFFFAOYSA-N
XLogP12.74
TPSA64.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline (CID 140866416) is 4-[7-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f][2,1,3]benzothiadiazol-2-ium-3-id-4-yl]-N,N-diphenylaniline is Fc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4[n-][s+]nc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c32)cc1.
What is the InChIKey of 4-[7-[(4-fluorophenyl)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 VEXSZSJDBIBRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34FN7S/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/h1-32H,33H2.
What are the key properties of 4-[7-[(4-fluorophenyl)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-[(4-fluorophenyl)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 771.93 g/mol, XLogP of 12.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-fluorophenyl)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 140866416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).