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

C40H22N4S3 — CID 171456543

IUPAC2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5cc6sc(-c7cccc8c7sc7ccccc78)nc6cc5c4c3)n2)cc1
InChIInChI=1S/C40H22N4S3/c1-3-10-23(11-4-1)37-42-38(24-12-5-2-6-13-24)44-39(43-37)25-18-19-33-29(20-25)30-21-31-35(22-34(30)45-33)47-40(41-31)28-16-9-15-27-26-14-7-8-17-32(26)46-36(27)28/h1-22H
InChIKeyWCTNDZITLRPFJK-UHFFFAOYSA-N
MW654.85 g/mol
LogP11.89
Rot. Bonds4

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

2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole (PubChem CID 171456543) has the molecular formula C40H22N4S3 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
PubChem CID171456543
Molecular FormulaC40H22N4S3
Molecular Weight654.85 g/mol
Exact Mass654.10
IUPAC Name2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5cc6sc(-c7cccc8c7sc7ccccc78)nc6cc5c4c3)n2)cc1
InChIInChI=1S/C40H22N4S3/c1-3-10-23(11-4-1)37-42-38(24-12-5-2-6-13-24)44-39(43-37)25-18-19-33-29(20-25)30-21-31-35(22-34(30)45-33)47-40(41-31)28-16-9-15-27-26-14-7-8-17-32(26)46-36(27)28/h1-22H
InChIKeyWCTNDZITLRPFJK-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 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole with MolForge

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Related Compounds

2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 171411417
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-dibenzothiophen-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850235
2-[3-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 163934353
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-[4-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 149288675
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole
CID 147693086

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The IUPAC name of 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole (CID 171456543) is 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The canonical SMILES for 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5cc6sc(-c7cccc8c7sc7ccccc78)nc6cc5c4c3)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The InChIKey is WCTNDZITLRPFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4S3/c1-3-10-23(11-4-1)37-42-38(24-12-5-2-6-13-24)44-39(43-37)25-18-19-33-29(20-25)30-21-31-35(22-34(30)45-33)47-40(41-31)28-16-9-15-27-26-14-7-8-17-32(26)46-36(27)28/h1-22H.
What are the key properties of 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[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 2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 171456543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).