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

C49H37N7S — CID 136509643

IUPAC4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)NSN4)cc1
InChIInChI=1S/C49H37N7S/c1-6-16-35(17-7-1)34-54-49-45(37-28-32-43(33-29-37)56(40-22-12-4-13-23-40)41-24-14-5-15-25-41)47-46(51-57-52-47)44(48(49)50-53-54)36-26-30-42(31-27-36)55(38-18-8-2-9-19-38)39-20-10-3-11-21-39/h1-33,51-52H,34H2
InChIKeyYSCFGKQDCUKXGX-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.15
Rot. Bonds10

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

4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (PubChem CID 136509643) has the molecular formula C49H37N7S and a molecular weight of 755.95 g/mol. Its IUPAC name is 4-[7-benzyl-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-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
PubChem CID136509643
Molecular FormulaC49H37N7S
Molecular Weight755.95 g/mol
Exact Mass755.28
IUPAC Name4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)NSN4)cc1
InChIInChI=1S/C49H37N7S/c1-6-16-35(17-7-1)34-54-49-45(37-28-32-43(33-29-37)56(40-22-12-4-13-23-40)41-24-14-5-15-25-41)47-46(51-57-52-47)44(48(49)50-53-54)36-26-30-42(31-27-36)55(38-18-8-2-9-19-38)39-20-10-3-11-21-39/h1-33,51-52H,34H2
InChIKeyYSCFGKQDCUKXGX-UHFFFAOYSA-N
XLogP13.15
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.15
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-[7-benzyl-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-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline (CID 136509643) is 4-[7-benzyl-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-benzyl-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-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline is c1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)NSN4)cc1.
What is the InChIKey of 4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
The InChIKey is YSCFGKQDCUKXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N7S/c1-6-16-35(17-7-1)34-54-49-45(37-28-32-43(33-29-37)56(40-22-12-4-13-23-40)41-24-14-5-15-25-41)47-46(51-57-52-47)44(48(49)50-53-54)36-26-30-42(31-27-36)55(38-18-8-2-9-19-38)39-20-10-3-11-21-39/h1-33,51-52H,34H2.
What are the key properties of 4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline?
4-[7-benzyl-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 755.95 g/mol, XLogP of 13.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-benzyl-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 136509643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).