7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole

C38H22N4OS — CID 171456149

IUPAC7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cc5oc(-c6ccc7ccccc7c6)nc5cc34)n2)cc1
InChIInChI=1S/C38H22N4OS/c1-3-10-24(11-4-1)35-40-36(25-12-5-2-6-13-25)42-37(41-35)27-17-18-29-30-21-31-32(22-34(30)44-33(29)20-27)43-38(39-31)28-16-15-23-9-7-8-14-26(23)19-28/h1-22H
InChIKeyYDWNHTRXYIZENH-UHFFFAOYSA-N
MW582.69 g/mol
LogP10.20
Rot. Bonds4

About 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171456149) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171456149
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cc5oc(-c6ccc7ccccc7c6)nc5cc34)n2)cc1
InChIInChI=1S/C38H22N4OS/c1-3-10-24(11-4-1)35-40-36(25-12-5-2-6-13-25)42-37(41-35)27-17-18-29-30-21-31-32(22-34(30)44-33(29)20-27)43-38(39-31)28-16-15-23-9-7-8-14-26(23)19-28/h1-22H
InChIKeyYDWNHTRXYIZENH-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

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167128337
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455314
6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167128168
7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455437
5-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456529
2-naphthalen-2-yl-5-[5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456100
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455542
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456022
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
5-[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 171455805
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171456149) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cc5oc(-c6ccc7ccccc7c6)nc5cc34)n2)cc1.
What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is YDWNHTRXYIZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-3-10-24(11-4-1)35-40-36(25-12-5-2-6-13-25)42-37(41-35)27-17-18-29-30-21-31-32(22-34(30)44-33(29)20-27)43-38(39-31)28-16-15-23-9-7-8-14-26(23)19-28/h1-22H.
What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][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 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171456149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).