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

C52H30N4OS2 — CID 155356881

IUPAC2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C52H30N4OS2/c1-2-11-32(12-3-1)49-54-50(56-51(55-49)41-19-10-17-39-38-15-4-7-22-45(38)58-48(39)41)36-14-8-13-35(29-36)37-16-9-18-40-42-30-34(27-28-46(42)59-47(37)40)31-23-25-33(26-24-31)52-53-43-20-5-6-21-44(43)57-52/h1-30H
InChIKeyCXSDYLMLMGKVPR-UHFFFAOYSA-N
MW790.97 g/mol
LogP14.75
Rot. Bonds6

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

2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 155356881) has the molecular formula C52H30N4OS2 and a molecular weight of 790.97 g/mol. Its IUPAC name is 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID155356881
Molecular FormulaC52H30N4OS2
Molecular Weight790.97 g/mol
Exact Mass790.19
IUPAC Name2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C52H30N4OS2/c1-2-11-32(12-3-1)49-54-50(56-51(55-49)41-19-10-17-39-38-15-4-7-22-45(38)58-48(39)41)36-14-8-13-35(29-36)37-16-9-18-40-42-30-34(27-28-46(42)59-47(37)40)31-23-25-33(26-24-31)52-53-43-20-5-6-21-44(43)57-52/h1-30H
InChIKeyCXSDYLMLMGKVPR-UHFFFAOYSA-N
XLogP14.75
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-[3-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357091
4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
CID 163895604
2-[6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-6-phenyl-1,3-benzoxazole
CID 155357200
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 159598299
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (CID 155356881) is 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is CXSDYLMLMGKVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS2/c1-2-11-32(12-3-1)49-54-50(56-51(55-49)41-19-10-17-39-38-15-4-7-22-45(38)58-48(39)41)36-14-8-13-35(29-36)37-16-9-18-40-42-30-34(27-28-46(42)59-47(37)40)31-23-25-33(26-24-31)52-53-43-20-5-6-21-44(43)57-52/h1-30H.
What are the key properties of 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 790.97 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 155356881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).