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

C48H28N4OS — CID 171455805

IUPAC5-[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
SMILESc1ccc(-c2nc3cc4sc5cccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8cc7-c7ccccc7)n6)c5c4cc3o2)cc1
InChIInChI=1S/C48H28N4OS/c1-3-13-30(14-4-1)37-25-33-18-9-10-19-34(33)26-38(37)47-51-45(35-23-22-29-12-7-8-17-32(29)24-35)50-46(52-47)36-20-11-21-42-44(36)39-27-41-40(28-43(39)54-42)49-48(53-41)31-15-5-2-6-16-31/h1-28H
InChIKeyAMNIGUCSHALIBQ-UHFFFAOYSA-N
MW708.85 g/mol
LogP13.02
Rot. Bonds5

About 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

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 (PubChem CID 171455805) has the molecular formula C48H28N4OS and a molecular weight of 708.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID171455805
Molecular FormulaC48H28N4OS
Molecular Weight708.85 g/mol
Exact Mass708.20
IUPAC Name5-[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
SMILESc1ccc(-c2nc3cc4sc5cccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8cc7-c7ccccc7)n6)c5c4cc3o2)cc1
InChIInChI=1S/C48H28N4OS/c1-3-13-30(14-4-1)37-25-33-18-9-10-19-34(33)26-38(37)47-51-45(35-23-22-29-12-7-8-17-32(29)24-35)50-46(52-47)36-20-11-21-42-44(36)39-27-41-40(28-43(39)54-42)49-48(53-41)31-15-5-2-6-16-31/h1-28H
InChIKeyAMNIGUCSHALIBQ-UHFFFAOYSA-N
XLogP13.02
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455546
8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456344
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
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-dibenzofuran-4-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzothiol-1-yl-1,3,5-triazine
CID 171737207
2-phenyl-5-[7-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 167128703
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3cc4sc5cccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8cc7-c7ccccc7)n6)c5c4cc3o2)cc1.
What is the InChIKey of 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?
The InChIKey is AMNIGUCSHALIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4OS/c1-3-13-30(14-4-1)37-25-33-18-9-10-19-34(33)26-38(37)47-51-45(35-23-22-29-12-7-8-17-32(29)24-35)50-46(52-47)36-20-11-21-42-44(36)39-27-41-40(28-43(39)54-42)49-48(53-41)31-15-5-2-6-16-31/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 708.85 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171455805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).