2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole

C46H26N4OS2 — CID 171411275

IUPAC2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc4c3sc3ccc5oc(-c6cccc7sc8ccccc8c67)nc5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-3-13-27(14-4-1)43-48-44(28-15-5-2-6-16-28)50-45(49-43)31-18-8-7-17-29(31)30-20-11-21-33-40-38(53-42(30)33)26-25-35-41(40)47-46(51-35)34-22-12-24-37-39(34)32-19-9-10-23-36(32)52-37/h1-26H
InChIKeyKYTAMMNOJIPDTK-UHFFFAOYSA-N
MW714.88 g/mol
LogP13.08
Rot. Bonds5

About 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole

2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 171411275) has the molecular formula C46H26N4OS2 and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID171411275
Molecular FormulaC46H26N4OS2
Molecular Weight714.88 g/mol
Exact Mass714.15
IUPAC Name2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc4c3sc3ccc5oc(-c6cccc7sc8ccccc8c67)nc5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-3-13-27(14-4-1)43-48-44(28-15-5-2-6-16-28)50-45(49-43)31-18-8-7-17-29(31)30-20-11-21-33-40-38(53-42(30)33)26-25-35-41(40)47-46(51-35)34-22-12-24-37-39(34)32-19-9-10-23-36(32)52-37/h1-26H
InChIKeyKYTAMMNOJIPDTK-UHFFFAOYSA-N
XLogP13.08
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411758
18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086256
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-dibenzofuran-2-yl-7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411414
18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085872
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086206
2,4-diphenyl-6-[6-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199450
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
CID 163895604
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677
2-(2-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199444

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 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) is 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc4c3sc3ccc5oc(-c6cccc7sc8ccccc8c67)nc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is KYTAMMNOJIPDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS2/c1-3-13-27(14-4-1)43-48-44(28-15-5-2-6-16-28)50-45(49-43)31-18-8-7-17-29(31)30-20-11-21-33-40-38(53-42(30)33)26-25-35-41(40)47-46(51-35)34-22-12-24-37-39(34)32-19-9-10-23-36(32)52-37/h1-26H.
What are the key properties of 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole has a molecular weight of 714.88 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 171411275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).