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

C46H28N4OS — CID 163895604

IUPAC4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc8c7sc7ccccc78)n6)c5)cccc4o3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-3-12-29(13-4-1)30-24-26-32(27-25-30)46-47-41-35(19-11-22-39(41)51-46)33-16-9-17-34(28-33)44-48-43(31-14-5-2-6-15-31)49-45(50-44)38-21-10-20-37-36-18-7-8-23-40(36)52-42(37)38/h1-28H
InChIKeyQFHZHDDAKZIREK-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.38
Rot. Bonds6

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

4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole (PubChem CID 163895604) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
PubChem CID163895604
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc8c7sc7ccccc78)n6)c5)cccc4o3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-3-12-29(13-4-1)30-24-26-32(27-25-30)46-47-41-35(19-11-22-39(41)51-46)33-16-9-17-34(28-33)44-48-43(31-14-5-2-6-15-31)49-45(50-44)38-21-10-20-37-36-18-7-8-23-40(36)52-42(37)38/h1-28H
InChIKeyQFHZHDDAKZIREK-UHFFFAOYSA-N
XLogP12.38
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
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
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
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-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole?
The IUPAC name of 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole (CID 163895604) is 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole?
The canonical SMILES for 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole is c1ccc(-c2ccc(-c3nc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc8c7sc7ccccc78)n6)c5)cccc4o3)cc2)cc1.
What is the InChIKey of 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole?
The InChIKey is QFHZHDDAKZIREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-3-12-29(13-4-1)30-24-26-32(27-25-30)46-47-41-35(19-11-22-39(41)51-46)33-16-9-17-34(28-33)44-48-43(31-14-5-2-6-15-31)49-45(50-44)38-21-10-20-37-36-18-7-8-23-40(36)52-42(37)38/h1-28H.
What are the key properties of 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole?
4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole has a molecular weight of 684.82 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 163895604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).