4-[6-[(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 140866367

IUPAC4-[6-[(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
SMILESFc1cccc(F)c1Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[s+][n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-52-46-44(33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36)48-49(55-59-54-48)45(47(46)53-56)34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38/h1-31H,32H2
InChIKeyZLCYUPDDZFSXOQ-UHFFFAOYSA-N
MW789.92 g/mol
LogP12.88
Rot. Bonds10

About 4-[6-[(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-[6-[(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 140866367) has the molecular formula C49H33F2N7S and a molecular weight of 789.92 g/mol. Its IUPAC name is 4-[6-[(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 Name4-[6-[(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 CID140866367
Molecular FormulaC49H33F2N7S
Molecular Weight789.92 g/mol
Exact Mass789.25
IUPAC Name4-[6-[(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
SMILESFc1cccc(F)c1Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[s+][n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-52-46-44(33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36)48-49(55-59-54-48)45(47(46)53-56)34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38/h1-31H,32H2
InChIKeyZLCYUPDDZFSXOQ-UHFFFAOYSA-N
XLogP12.88
TPSA64.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.92
LogP ≤ 512.88
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-[6-[(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-[6-[(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 140866367) is 4-[6-[(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-[6-[(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-[6-[(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)c1Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3n[s+][n-]c3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1.
What is the InChIKey of 4-[6-[(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 ZLCYUPDDZFSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F2N7S/c50-42-22-13-23-43(51)41(42)32-56-52-46-44(33-24-28-39(29-25-33)57(35-14-5-1-6-15-35)36-16-7-2-8-17-36)48-49(55-59-54-48)45(47(46)53-56)34-26-30-40(31-27-34)58(37-18-9-3-10-19-37)38-20-11-4-12-21-38/h1-31H,32H2.
What are the key properties of 4-[6-[(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-[6-[(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-[6-[(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 140866367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).