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

C40H22N4O2S — CID 167128168

IUPAC6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4oc5cc6oc(-c7ccccc7)nc6cc5c4c3)n2)cc1
InChIInChI=1S/C40H22N4O2S/c1-3-9-23(10-4-1)37-42-38(44-39(43-37)26-15-17-28-27-13-7-8-14-35(27)47-36(28)20-26)25-16-18-32-29(19-25)30-21-31-34(22-33(30)45-32)46-40(41-31)24-11-5-2-6-12-24/h1-22H
InChIKeyXNPPTQLMWSUNAJ-UHFFFAOYSA-N
MW622.71 g/mol
LogP10.95
Rot. Bonds4

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

6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole (PubChem CID 167128168) has the molecular formula C40H22N4O2S and a molecular weight of 622.71 g/mol. Its IUPAC name is 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
PubChem CID167128168
Molecular FormulaC40H22N4O2S
Molecular Weight622.71 g/mol
Exact Mass622.15
IUPAC Name6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4oc5cc6oc(-c7ccccc7)nc6cc5c4c3)n2)cc1
InChIInChI=1S/C40H22N4O2S/c1-3-9-23(10-4-1)37-42-38(44-39(43-37)26-15-17-28-27-13-7-8-14-35(27)47-36(28)20-26)25-16-18-32-29(19-25)30-21-31-34(22-33(30)45-32)46-40(41-31)24-11-5-2-6-12-24/h1-22H
InChIKeyXNPPTQLMWSUNAJ-UHFFFAOYSA-N
XLogP10.95
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597450
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455314
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456149
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
2-dibenzothiophen-2-yl-4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597424
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,3-benzoxazole
CID 147341633
2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099
2-[8-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191928
2-dibenzofuran-2-yl-4-(10-dibenzothiophen-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 169294112
2-dibenzofuran-2-yl-4-phenyl-6-[7-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624493
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276

Frequently Asked Questions

What is the IUPAC name of 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
The IUPAC name of 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole (CID 167128168) is 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
The canonical SMILES for 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4oc5cc6oc(-c7ccccc7)nc6cc5c4c3)n2)cc1.
What is the InChIKey of 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
The InChIKey is XNPPTQLMWSUNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2S/c1-3-9-23(10-4-1)37-42-38(44-39(43-37)26-15-17-28-27-13-7-8-14-35(27)47-36(28)20-26)25-16-18-32-29(19-25)30-21-31-34(22-33(30)45-32)46-40(41-31)24-11-5-2-6-12-24/h1-22H.
What are the key properties of 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole has a molecular weight of 622.71 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 167128168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).