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

C49H35F2N7S — CID 90278097

IUPAC4-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESFc1cccc(F)c1Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c2n1)NSN3
InChIInChI=1S/C49H35F2N7S/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/h1-31,54-55H,32H2
InChIKeyCNSRIKJFMZVYJV-UHFFFAOYSA-N
MW791.93 g/mol
LogP13.43
Rot. Bonds10

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

4-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (PubChem CID 90278097) has the molecular formula C49H35F2N7S and a molecular weight of 791.93 g/mol. Its IUPAC name is 4-[6-[(2,6-difluorophenyl)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-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
PubChem CID90278097
Molecular FormulaC49H35F2N7S
Molecular Weight791.93 g/mol
Exact Mass791.26
IUPAC Name4-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESFc1cccc(F)c1Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c2n1)NSN3
InChIInChI=1S/C49H35F2N7S/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/h1-31,54-55H,32H2
InChIKeyCNSRIKJFMZVYJV-UHFFFAOYSA-N
XLogP13.43
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', '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]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (CID 90278097) is 4-[6-[(2,6-difluorophenyl)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-[6-[(2,6-difluorophenyl)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-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline is Fc1cccc(F)c1Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c2n1)NSN3.
What is the InChIKey of 4-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The InChIKey is CNSRIKJFMZVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35F2N7S/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/h1-31,54-55H,32H2.
What are the key properties of 4-[6-[(2,6-difluorophenyl)methyl]-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
4-[6-[(2,6-difluorophenyl)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 791.93 g/mol, XLogP of 13.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2,6-difluorophenyl)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 90278097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).