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

C40H24N4OS — CID 171455728

IUPAC4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c5nc(-c6ccccc6)oc5cc5sc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C40H24N4OS/c1-4-13-25(14-5-1)37-42-38(26-15-6-2-7-16-26)44-39(43-37)29-20-12-19-28(23-29)34-35-30-21-10-11-22-32(30)46-33(35)24-31-36(34)41-40(45-31)27-17-8-3-9-18-27/h1-24H
InChIKeyCMTAMNZZVSFENF-UHFFFAOYSA-N
MW608.73 g/mol
LogP10.72
Rot. Bonds5

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455728) has the molecular formula C40H24N4OS and a molecular weight of 608.73 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171455728
Molecular FormulaC40H24N4OS
Molecular Weight608.73 g/mol
Exact Mass608.17
IUPAC Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c5nc(-c6ccccc6)oc5cc5sc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C40H24N4OS/c1-4-13-25(14-5-1)37-42-38(26-15-6-2-7-16-26)44-39(43-37)29-20-12-19-28(23-29)34-35-30-21-10-11-22-32(30)46-33(35)24-31-36(34)41-40(45-31)27-17-8-3-9-18-27/h1-24H
InChIKeyCMTAMNZZVSFENF-UHFFFAOYSA-N
XLogP10.72
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-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-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455713
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455432
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-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456513
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzothiophen-3-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170378738
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
CID 171456379
2-[3,5-bis(3-dibenzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(3-dibenzothiophen-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158143697
2-dibenzofuran-2-yl-4-phenyl-6-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-1,3,5-triazine
CID 166848085

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171455728) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c5nc(-c6ccccc6)oc5cc5sc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is CMTAMNZZVSFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4OS/c1-4-13-25(14-5-1)37-42-38(26-15-6-2-7-16-26)44-39(43-37)29-20-12-19-28(23-29)34-35-30-21-10-11-22-32(30)46-33(35)24-31-36(34)41-40(45-31)27-17-8-3-9-18-27/h1-24H.
What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 608.73 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171455728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).