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

C40H22N4OS2 — CID 171455432

IUPAC2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4nc(-c5cccc6c5sc5ccccc56)oc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4OS2/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-31(27)46-32(33)22-29-35(34)41-40(45-29)28-19-11-18-26-25-16-7-9-20-30(25)47-36(26)28/h1-22H
InChIKeyRMERRHNZXZSRKI-UHFFFAOYSA-N
MW638.78 g/mol
LogP11.42
Rot. Bonds4

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

2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455432) has the molecular formula C40H22N4OS2 and a molecular weight of 638.78 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]benzoxazole.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171455432
Molecular FormulaC40H22N4OS2
Molecular Weight638.78 g/mol
Exact Mass638.12
IUPAC Name2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4nc(-c5cccc6c5sc5ccccc56)oc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4OS2/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-31(27)46-32(33)22-29-35(34)41-40(45-29)28-19-11-18-26-25-16-7-9-20-30(25)47-36(26)28/h1-22H
InChIKeyRMERRHNZXZSRKI-UHFFFAOYSA-N
XLogP11.42
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455980
4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455713
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455728
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-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456356
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411275
4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
CID 163895604
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-8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[g][1,3]benzoxazole
CID 138633567
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309385

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]benzoxazole?
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]benzoxazole (CID 171455432) is 2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole.
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]benzoxazole?
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]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4nc(-c5cccc6c5sc5ccccc56)oc4cc4sc5ccccc5c34)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]benzoxazole?
The InChIKey is RMERRHNZXZSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4OS2/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-31(27)46-32(33)22-29-35(34)41-40(45-29)28-19-11-18-26-25-16-7-9-20-30(25)47-36(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]benzoxazole?
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 638.78 g/mol, XLogP of 11.42, 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]benzoxazole is sourced from PubChem (CID 171455432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).