4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole

C40H22N4S3 — CID 171455335

IUPAC4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3c4nc(-c5ccccc5)sc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(27-18-11-21-30-33(27)25-16-7-9-19-28(25)45-30)44-39(43-37)35-34-26-17-8-10-20-29(26)46-31(34)22-32-36(35)41-40(47-32)24-14-5-2-6-15-24/h1-22H
InChIKeySWHONZFHMQBVNQ-UHFFFAOYSA-N
MW654.85 g/mol
LogP11.89
Rot. Bonds4

About 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole

4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole (PubChem CID 171455335) has the molecular formula C40H22N4S3 and a molecular weight of 654.85 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
PubChem CID171455335
Molecular FormulaC40H22N4S3
Molecular Weight654.85 g/mol
Exact Mass654.10
IUPAC Name4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3c4nc(-c5ccccc5)sc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(27-18-11-21-30-33(27)25-16-7-9-19-28(25)45-30)44-39(43-37)35-34-26-17-8-10-20-29(26)46-31(34)22-32-36(35)41-40(47-32)24-14-5-2-6-15-24/h1-22H
InChIKeySWHONZFHMQBVNQ-UHFFFAOYSA-N
XLogP11.89
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455848
4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456319
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455774
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456256
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167129871

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The IUPAC name of 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole (CID 171455335) is 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The canonical SMILES for 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole is c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3c4nc(-c5ccccc5)sc4cc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The InChIKey is SWHONZFHMQBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(27-18-11-21-30-33(27)25-16-7-9-19-28(25)45-30)44-39(43-37)35-34-26-17-8-10-20-29(26)46-31(34)22-32-36(35)41-40(47-32)24-14-5-2-6-15-24/h1-22H.
What are the key properties of 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole has a molecular weight of 654.85 g/mol, XLogP of 11.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 171455335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).