4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline

C31H18Cl6N6O — CID 14473259

IUPAC4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
SMILESClC(Cl)(Cl)c1nc(-c2ccc(-c3nnc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C31H18Cl6N6O/c32-30(33,34)28-38-25(39-29(40-28)31(35,36)37)19-11-13-20(14-12-19)26-41-42-27(44-26)21-15-17-24(18-16-21)43(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H
InChIKeyXYQQPBJUSOWLRE-UHFFFAOYSA-N
MW703.24 g/mol
LogP10.38
Rot. Bonds6

About 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline

4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline (PubChem CID 14473259) has the molecular formula C31H18Cl6N6O and a molecular weight of 703.24 g/mol. Its IUPAC name is 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
PubChem CID14473259
Molecular FormulaC31H18Cl6N6O
Molecular Weight703.24 g/mol
Exact Mass699.97
IUPAC Name4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
SMILESClC(Cl)(Cl)c1nc(-c2ccc(-c3nnc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C31H18Cl6N6O/c32-30(33,34)28-38-25(39-29(40-28)31(35,36)37)19-11-13-20(14-12-19)26-41-42-27(44-26)21-15-17-24(18-16-21)43(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H
InChIKeyXYQQPBJUSOWLRE-UHFFFAOYSA-N
XLogP10.38
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline (CID 14473259) is 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline is ClC(Cl)(Cl)c1nc(-c2ccc(-c3nnc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)cc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
The InChIKey is XYQQPBJUSOWLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl6N6O/c32-30(33,34)28-38-25(39-29(40-28)31(35,36)37)19-11-13-20(14-12-19)26-41-42-27(44-26)21-15-17-24(18-16-21)43(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H.
What are the key properties of 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline has a molecular weight of 703.24 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 14473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).