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

C46H28N4OS — CID 171455980

IUPAC2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c5nc(-c6ccc(-c7ccccc7)cc6)oc5cc5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-43(33-16-8-3-9-17-33)49-45(50-44)41-40-36-18-10-11-19-38(36)52-39(40)28-37-42(41)47-46(51-37)35-26-22-32(23-27-35)30-14-6-2-7-15-30/h1-28H
InChIKeyKJWCOPRIRUGLOM-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.38
Rot. Bonds6

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

2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455980) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171455980
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c5nc(-c6ccc(-c7ccccc7)cc6)oc5cc5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-43(33-16-8-3-9-17-33)49-45(50-44)41-40-36-18-10-11-19-38(36)52-39(40)28-37-42(41)47-46(51-37)35-26-22-32(23-27-35)30-14-6-2-7-15-30/h1-28H
InChIKeyKJWCOPRIRUGLOM-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

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
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455728
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-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411298
4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456353
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2,4-diphenyl-6-[7-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198656
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
10-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455348

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 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) is 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c5nc(-c6ccc(-c7ccccc7)cc6)oc5cc5sc6ccccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is KJWCOPRIRUGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-43(33-16-8-3-9-17-33)49-45(50-44)41-40-36-18-10-11-19-38(36)52-39(40)28-37-42(41)47-46(51-37)35-26-22-32(23-27-35)30-14-6-2-7-15-30/h1-28H.
What are the key properties of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][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 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171455980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).