3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile

C35H22N5+ — CID 145448423

IUPAC3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(C#N)cc(-c3ccc(-c4nc(-c5ccccc5)[nH+]c(-c5ccccc5)n4)cc3)c2)c1
InChIInChI=1S/C35H21N5/c36-22-24-8-7-13-30(18-24)32-20-25(23-37)19-31(21-32)26-14-16-29(17-15-26)35-39-33(27-9-3-1-4-10-27)38-34(40-35)28-11-5-2-6-12-28/h1-21H/p+1
InChIKeySADBKSSBRKEPTJ-UHFFFAOYSA-O
MW512.60 g/mol
LogP7.37
Rot. Bonds5

About 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile

3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile (PubChem CID 145448423) has the molecular formula C35H22N5+ and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile
PubChem CID145448423
Molecular FormulaC35H22N5+
Molecular Weight512.60 g/mol
Exact Mass512.19
IUPAC Name3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(C#N)cc(-c3ccc(-c4nc(-c5ccccc5)[nH+]c(-c5ccccc5)n4)cc3)c2)c1
InChIInChI=1S/C35H21N5/c36-22-24-8-7-13-30(18-24)32-20-25(23-37)19-31(21-32)26-14-16-29(17-15-26)35-39-33(27-9-3-1-4-10-27)38-34(40-35)28-11-5-2-6-12-28/h1-21H/p+1
InChIKeySADBKSSBRKEPTJ-UHFFFAOYSA-O
XLogP7.37
TPSA87.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile
CID 145334199
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile
CID 138548266
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 137468913
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 171584105
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 161408027

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile (CID 145448423) is 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(C#N)cc(-c3ccc(-c4nc(-c5ccccc5)[nH+]c(-c5ccccc5)n4)cc3)c2)c1.
What is the InChIKey of 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile?
The InChIKey is SADBKSSBRKEPTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H21N5/c36-22-24-8-7-13-30(18-24)32-20-25(23-37)19-31(21-32)26-14-16-29(17-15-26)35-39-33(27-9-3-1-4-10-27)38-34(40-35)28-11-5-2-6-12-28/h1-21H/p+1.
What are the key properties of 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile?
3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile has a molecular weight of 512.60 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 145448423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).