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

C38H22N4OS — CID 171412023

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccc6sc7ccccc7c6c5o4)c4ccccc4c3)n2)cc1
InChIInChI=1S/C38H22N4OS/c1-3-11-23(12-4-1)35-40-36(24-13-5-2-6-14-24)42-37(41-35)26-21-25-15-7-8-16-27(25)29(22-26)38-39-30-19-20-32-33(34(30)43-38)28-17-9-10-18-31(28)44-32/h1-22H
InChIKeyOUPOXRIQPAGBMP-UHFFFAOYSA-N
MW582.69 g/mol
LogP10.20
Rot. Bonds4

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole (PubChem CID 171412023) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
PubChem CID171412023
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccc6sc7ccccc7c6c5o4)c4ccccc4c3)n2)cc1
InChIInChI=1S/C38H22N4OS/c1-3-11-23(12-4-1)35-40-36(24-13-5-2-6-14-24)42-37(41-35)26-21-25-15-7-8-16-27(25)29(22-26)38-39-30-19-20-32-33(34(30)43-38)28-17-9-10-18-31(28)44-32/h1-22H
InChIKeyOUPOXRIQPAGBMP-UHFFFAOYSA-N
XLogP10.20
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411715
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
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
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
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-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 177085870
18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-yl-4,11-dioxa-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 177086146
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
9-(4-dibenzothiophen-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764314
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411327
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
18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-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(21),17,19-decaene
CID 176631563

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole (CID 171412023) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccc6sc7ccccc7c6c5o4)c4ccccc4c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The InChIKey is OUPOXRIQPAGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-3-11-23(12-4-1)35-40-36(24-13-5-2-6-14-24)42-37(41-35)26-21-25-15-7-8-16-27(25)29(22-26)38-39-30-19-20-32-33(34(30)43-38)28-17-9-10-18-31(28)44-32/h1-22H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole has a molecular weight of 582.69 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 171412023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).