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

C45H27F3N4O — CID 145448501

IUPAC3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)c1
InChIInChI=1S/C45H27F3N4O/c46-45(47,48)53-37-21-19-30(20-22-37)35-25-29(28-49)26-36(27-35)39-24-23-38(40-13-7-8-14-41(39)40)31-15-17-34(18-16-31)44-51-42(32-9-3-1-4-10-32)50-43(52-44)33-11-5-2-6-12-33/h1-27H
InChIKeyYUYQYWRSVARHQE-UHFFFAOYSA-N
MW696.73 g/mol
LogP11.80
Rot. Bonds7

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

3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 145448501) has the molecular formula C45H27F3N4O and a molecular weight of 696.73 g/mol. Its IUPAC name is 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID145448501
Molecular FormulaC45H27F3N4O
Molecular Weight696.73 g/mol
Exact Mass696.21
IUPAC Name3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)c1
InChIInChI=1S/C45H27F3N4O/c46-45(47,48)53-37-21-19-30(20-22-37)35-25-29(28-49)26-36(27-35)39-24-23-38(40-13-7-8-14-41(39)40)31-15-17-34(18-16-31)44-51-42(32-9-3-1-4-10-32)50-43(52-44)33-11-5-2-6-12-33/h1-27H
InChIKeyYUYQYWRSVARHQE-UHFFFAOYSA-N
XLogP11.80
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile
CID 145448507
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile
CID 165099707
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
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-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine
CID 155140916
5-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzene-1,3-dicarbonitrile
CID 134320433
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 137468913
5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
CID 162490304

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 145448501) is 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)c1.
What is the InChIKey of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is YUYQYWRSVARHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F3N4O/c46-45(47,48)53-37-21-19-30(20-22-37)35-25-29(28-49)26-36(27-35)39-24-23-38(40-13-7-8-14-41(39)40)31-15-17-34(18-16-31)44-51-42(32-9-3-1-4-10-32)50-43(52-44)33-11-5-2-6-12-33/h1-27H.
What are the key properties of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 696.73 g/mol, XLogP of 11.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 145448501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).