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

C54H36N4 — CID 138548266

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C54H36N4/c55-37-38-17-16-28-46(33-38)48-34-47(35-49(36-48)54-57-52(44-24-12-4-13-25-44)56-53(58-54)45-26-14-5-15-27-45)39-29-31-43(32-30-39)51(42-22-10-3-11-23-42)50(40-18-6-1-7-19-40)41-20-8-2-9-21-41/h1-36H
InChIKeyQSXTXVFIFOVOHK-UHFFFAOYSA-N
MW740.91 g/mol
LogP13.09
Rot. Bonds9

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

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile (PubChem CID 138548266) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile
PubChem CID138548266
Molecular FormulaC54H36N4
Molecular Weight740.91 g/mol
Exact Mass740.29
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C54H36N4/c55-37-38-17-16-28-46(33-38)48-34-47(35-49(36-48)54-57-52(44-24-12-4-13-25-44)56-53(58-54)45-26-14-5-15-27-45)39-29-31-43(32-30-39)51(42-22-10-3-11-23-42)50(40-18-6-1-7-19-40)41-20-8-2-9-21-41/h1-36H
InChIKeyQSXTXVFIFOVOHK-UHFFFAOYSA-N
XLogP13.09
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
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-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile
CID 145448423
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-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
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-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4,6-tris[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 162144884
2,4-diphenyl-6-[3-phenyl-5-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 126704955
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile (CID 138548266) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile?
The InChIKey is QSXTXVFIFOVOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4/c55-37-38-17-16-28-46(33-38)48-34-47(35-49(36-48)54-57-52(44-24-12-4-13-25-44)56-53(58-54)45-26-14-5-15-27-45)39-29-31-43(32-30-39)51(42-22-10-3-11-23-42)50(40-18-6-1-7-19-40)41-20-8-2-9-21-41/h1-36H.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile has a molecular weight of 740.91 g/mol, XLogP of 13.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138548266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).