3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile

C46H30N4 — CID 169297169

IUPAC3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2-c2ccccc2)c1
InChIInChI=1S/C46H30N4/c47-31-32-12-10-19-40(30-32)41-20-11-21-42(43(41)37-17-8-3-9-18-37)46-49-44(38-26-22-35(23-27-38)33-13-4-1-5-14-33)48-45(50-46)39-28-24-36(25-29-39)34-15-6-2-7-16-34/h1-30H
InChIKeyZBEJKSCIGJYMFS-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.41
Rot. Bonds7

About 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile

3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile (PubChem CID 169297169) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
PubChem CID169297169
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2-c2ccccc2)c1
InChIInChI=1S/C46H30N4/c47-31-32-12-10-19-40(30-32)41-20-11-21-42(43(41)37-17-8-3-9-18-37)46-49-44(38-26-22-35(23-27-38)33-13-4-1-5-14-33)48-45(50-46)39-28-24-36(25-29-39)34-15-6-2-7-16-34/h1-30H
InChIKeyZBEJKSCIGJYMFS-UHFFFAOYSA-N
XLogP11.41
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643
4-[4-[4-[4-(2,3-diphenylphenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297243
3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 169297144
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
4-[3-[4-(2,3-dinaphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297263
3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 146362511
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
The IUPAC name of 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile (CID 169297169) is 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
The canonical SMILES for 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2-c2ccccc2)c1.
What is the InChIKey of 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
The InChIKey is ZBEJKSCIGJYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c47-31-32-12-10-19-40(30-32)41-20-11-21-42(43(41)37-17-8-3-9-18-37)46-49-44(38-26-22-35(23-27-38)33-13-4-1-5-14-33)48-45(50-46)39-28-24-36(25-29-39)34-15-6-2-7-16-34/h1-30H.
What are the key properties of 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile has a molecular weight of 638.77 g/mol, XLogP of 11.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile is sourced from PubChem (CID 169297169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).