3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile

C43H30F2N4 — CID 89180719

IUPAC3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile
SMILESN#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(F)c1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H30F2N4/c44-39-41(47(32-19-7-1-8-20-32)33-21-9-2-10-22-33)38(31-46)42(48(34-23-11-3-12-24-34)35-25-13-4-14-26-35)40(45)43(39)49(36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H
InChIKeyVPCXVCNTHAMRBT-UHFFFAOYSA-N
MW640.74 g/mol
LogP12.25
Rot. Bonds9

About 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile

3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile (PubChem CID 89180719) has the molecular formula C43H30F2N4 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile
PubChem CID89180719
Molecular FormulaC43H30F2N4
Molecular Weight640.74 g/mol
Exact Mass640.24
IUPAC Name3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile
SMILESN#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(F)c1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H30F2N4/c44-39-41(47(32-19-7-1-8-20-32)33-21-9-2-10-22-33)38(31-46)42(48(34-23-11-3-12-24-34)35-25-13-4-14-26-35)40(45)43(39)49(36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H
InChIKeyVPCXVCNTHAMRBT-UHFFFAOYSA-N
XLogP12.25
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile?
The IUPAC name of 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile (CID 89180719) is 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile?
The canonical SMILES for 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile is N#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(F)c1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile?
The InChIKey is VPCXVCNTHAMRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30F2N4/c44-39-41(47(32-19-7-1-8-20-32)33-21-9-2-10-22-33)38(31-46)42(48(34-23-11-3-12-24-34)35-25-13-4-14-26-35)40(45)43(39)49(36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H.
What are the key properties of 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile?
3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile has a molecular weight of 640.74 g/mol, XLogP of 12.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile is sourced from PubChem (CID 89180719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).