3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile

C44H24N8S — CID 155328974

IUPAC3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc(C#N)c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)n2)cc1
InChIInChI=1S/C44H24N8S/c45-25-27-17-19-31(20-18-27)41-50-42(32-14-7-9-28(23-32)26-46)52-44(51-41)35-15-8-16-36-38(35)34-22-21-33(24-37(34)53-36)43-48-39(29-10-3-1-4-11-29)47-40(49-43)30-12-5-2-6-13-30/h1-24H
InChIKeyANOGWTGOOYNCLE-UHFFFAOYSA-N
MW696.80 g/mol
LogP10.17
Rot. Bonds6

About 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile

3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 155328974) has the molecular formula C44H24N8S and a molecular weight of 696.80 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID155328974
Molecular FormulaC44H24N8S
Molecular Weight696.80 g/mol
Exact Mass696.18
IUPAC Name3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc(C#N)c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)n2)cc1
InChIInChI=1S/C44H24N8S/c45-25-27-17-19-31(20-18-27)41-50-42(32-14-7-9-28(23-32)26-46)52-44(51-41)35-15-8-16-36-38(35)34-22-21-33(24-37(34)53-36)43-48-39(29-10-3-1-4-11-29)47-40(49-43)30-12-5-2-6-13-30/h1-24H
InChIKeyANOGWTGOOYNCLE-UHFFFAOYSA-N
XLogP10.17
TPSA124.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774657
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153086366
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile (CID 155328974) is 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc(C#N)c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c34)n2)cc1.
What is the InChIKey of 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is ANOGWTGOOYNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N8S/c45-25-27-17-19-31(20-18-27)41-50-42(32-14-7-9-28(23-32)26-46)52-44(51-41)35-15-8-16-36-38(35)34-22-21-33(24-37(34)53-36)43-48-39(29-10-3-1-4-11-29)47-40(49-43)30-12-5-2-6-13-30/h1-24H.
What are the key properties of 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile?
3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 696.80 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 155328974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).