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

C46H28N4OS — CID 171456513

IUPAC2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5c6oc(-c7ccccc7)nc6cc6sc7ccccc7c56)n4)cc3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)30-20-22-31(23-21-30)32-24-26-34(27-25-32)44-48-43(33-14-6-2-7-15-33)49-45(50-44)41-40-36-18-10-11-19-38(36)52-39(40)28-37-42(41)51-46(47-37)35-16-8-3-9-17-35/h1-28H
InChIKeyYAPSLLWAFLLCOO-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.38
Rot. Bonds6

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

2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole (PubChem CID 171456513) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
PubChem CID171456513
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5c6oc(-c7ccccc7)nc6cc6sc7ccccc7c56)n4)cc3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)30-20-22-31(23-21-30)32-24-26-34(27-25-32)44-48-43(33-14-6-2-7-15-33)49-45(50-44)41-40-36-18-10-11-19-38(36)52-39(40)28-37-42(41)51-46(47-37)35-16-8-3-9-17-35/h1-28H
InChIKeyYAPSLLWAFLLCOO-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-(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-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455980
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
2-phenyl-8-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411419
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene
CID 176647000
18-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086253
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171412023
2-phenyl-8-[4-phenyl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411340
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455728
15-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631413
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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The IUPAC name of 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) is 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5c6oc(-c7ccccc7)nc6cc6sc7ccccc7c56)n4)cc3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The InChIKey is YAPSLLWAFLLCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)30-20-22-31(23-21-30)32-24-26-34(27-25-32)44-48-43(33-14-6-2-7-15-33)49-45(50-44)41-40-36-18-10-11-19-38(36)52-39(40)28-37-42(41)51-46(47-37)35-16-8-3-9-17-35/h1-28H.
What are the key properties of 2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-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-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 171456513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).