4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C39H21N5S2 — CID 175634080

IUPAC4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-c6nc7c(ccc8ccccc87)s6)cccc5c4c3)n2)cc1
InChIInChI=1S/C39H21N5S2/c40-22-23-13-15-26(16-14-23)37-42-36(25-8-2-1-3-9-25)43-38(44-37)27-18-19-32-31(21-27)29-11-6-12-30(35(29)45-32)39-41-34-28-10-5-4-7-24(28)17-20-33(34)46-39/h1-21H
InChIKeyXOMUACIBKRIDFP-UHFFFAOYSA-N
MW623.77 g/mol
LogP10.54
Rot. Bonds4

About 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 175634080) has the molecular formula C39H21N5S2 and a molecular weight of 623.77 g/mol. Its IUPAC name is 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID175634080
Molecular FormulaC39H21N5S2
Molecular Weight623.77 g/mol
Exact Mass623.12
IUPAC Name4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-c6nc7c(ccc8ccccc87)s6)cccc5c4c3)n2)cc1
InChIInChI=1S/C39H21N5S2/c40-22-23-13-15-26(16-14-23)37-42-36(25-8-2-1-3-9-25)43-38(44-37)27-18-19-32-31(21-27)29-11-6-12-30(35(29)45-32)39-41-34-28-10-5-4-7-24(28)17-20-33(34)46-39/h1-21H
InChIKeyXOMUACIBKRIDFP-UHFFFAOYSA-N
XLogP10.54
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155050156
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456543
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine
CID 166952614
2,4-diphenyl-6-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159598295
2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159445296
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155050562
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159559181

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 175634080) is 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-c6nc7c(ccc8ccccc87)s6)cccc5c4c3)n2)cc1.
What is the InChIKey of 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is XOMUACIBKRIDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5S2/c40-22-23-13-15-26(16-14-23)37-42-36(25-8-2-1-3-9-25)43-38(44-37)27-18-19-32-31(21-27)29-11-6-12-30(35(29)45-32)39-41-34-28-10-5-4-7-24(28)17-20-33(34)46-39/h1-21H.
What are the key properties of 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 623.77 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-benzo[e][1,3]benzothiazol-2-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 175634080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).