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

C40H22N4S3 — CID 171455848

IUPAC2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4nc(-c5cccc6c5sc5ccccc56)sc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-30(27)45-31(33)22-32-35(34)41-40(47-32)28-19-11-18-26-25-16-7-9-20-29(25)46-36(26)28/h1-22H
InChIKeyANDZPXWNRIASJZ-UHFFFAOYSA-N
MW654.85 g/mol
LogP11.89
Rot. Bonds4

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

2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole (PubChem CID 171455848) has the molecular formula C40H22N4S3 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
PubChem CID171455848
Molecular FormulaC40H22N4S3
Molecular Weight654.85 g/mol
Exact Mass654.10
IUPAC Name2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4nc(-c5cccc6c5sc5ccccc56)sc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-30(27)45-31(33)22-32-35(34)41-40(47-32)28-19-11-18-26-25-16-7-9-20-29(25)46-36(26)28/h1-22H
InChIKeyANDZPXWNRIASJZ-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

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Related Compounds

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
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455432
2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456543
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-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139305040
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(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-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole (CID 171455848) is 2-dibenzothiophen-4-yl-4-(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-4-(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-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4nc(-c5cccc6c5sc5ccccc56)sc4cc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The InChIKey is ANDZPXWNRIASJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-30(27)45-31(33)22-32-35(34)41-40(47-32)28-19-11-18-26-25-16-7-9-20-29(25)46-36(26)28/h1-22H.
What are the key properties of 2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
2-dibenzothiophen-4-yl-4-(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-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 171455848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).