4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile

C35H23N7O — CID 146533029

IUPAC4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Nc3nc(Nc4ccc(-c5ccc(C#N)cc5)cc4)nc(Oc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C35H23N7O/c36-22-24-6-10-26(11-7-24)28-14-18-30(19-15-28)38-33-40-34(42-35(41-33)43-32-4-2-1-3-5-32)39-31-20-16-29(17-21-31)27-12-8-25(23-37)9-13-27/h1-21H,(H2,38,39,40,41,42)
InChIKeyJKSMBBITTOYKNS-UHFFFAOYSA-N
MW557.62 g/mol
LogP8.23
Rot. Bonds8

About 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile

4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile (PubChem CID 146533029) has the molecular formula C35H23N7O and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
PubChem CID146533029
Molecular FormulaC35H23N7O
Molecular Weight557.62 g/mol
Exact Mass557.20
IUPAC Name4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Nc3nc(Nc4ccc(-c5ccc(C#N)cc5)cc4)nc(Oc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C35H23N7O/c36-22-24-6-10-26(11-7-24)28-14-18-30(19-15-28)38-33-40-34(42-35(41-33)43-32-4-2-1-3-5-32)39-31-20-16-29(17-21-31)27-12-8-25(23-37)9-13-27/h1-21H,(H2,38,39,40,41,42)
InChIKeyJKSMBBITTOYKNS-UHFFFAOYSA-N
XLogP8.23
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-phenoxy-N-phenyl-6-(4-phenylphenoxy)-1,3,5-triazin-2-amine
CID 163712308
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 71538731
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
2-N,4-N,6-N-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine-2,4,6-triamine
CID 146533849
4-[[4-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71459773
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80928587
4-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 80738039
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 58974961

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile (CID 146533029) is 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(Nc3nc(Nc4ccc(-c5ccc(C#N)cc5)cc4)nc(Oc4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile?
The InChIKey is JKSMBBITTOYKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N7O/c36-22-24-6-10-26(11-7-24)28-14-18-30(19-15-28)38-33-40-34(42-35(41-33)43-32-4-2-1-3-5-32)39-31-20-16-29(17-21-31)27-12-8-25(23-37)9-13-27/h1-21H,(H2,38,39,40,41,42).
What are the key properties of 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile?
4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile has a molecular weight of 557.62 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile is sourced from PubChem (CID 146533029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).