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

C52H30N4OS — CID 171456100

IUPAC2-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
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c(-c5cccc6sc7cc8nc(-c9ccc%10ccccc%10c9)oc8cc7c56)cccc34)n2)cc1
InChIInChI=1S/C52H30N4OS/c1-2-13-33(14-3-1)49-54-50(36-25-23-31-11-4-6-15-34(31)27-36)56-51(55-49)42-21-9-17-38-39(18-8-19-40(38)42)41-20-10-22-46-48(41)43-29-45-44(30-47(43)58-46)53-52(57-45)37-26-24-32-12-5-7-16-35(32)28-37/h1-30H
InChIKeyCGJFXIFWRRGCAP-UHFFFAOYSA-N
MW758.91 g/mol
LogP14.18
Rot. Bonds5

About 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

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 (PubChem CID 171456100) has the molecular formula C52H30N4OS and a molecular weight of 758.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171456100
Molecular FormulaC52H30N4OS
Molecular Weight758.91 g/mol
Exact Mass758.21
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c(-c5cccc6sc7cc8nc(-c9ccc%10ccccc%10c9)oc8cc7c56)cccc34)n2)cc1
InChIInChI=1S/C52H30N4OS/c1-2-13-33(14-3-1)49-54-50(36-25-23-31-11-4-6-15-34(31)27-36)56-51(55-49)42-21-9-17-38-39(18-8-19-40(38)42)41-20-10-22-46-48(41)43-29-45-44(30-47(43)58-46)53-52(57-45)37-26-24-32-12-5-7-16-35(32)28-37/h1-30H
InChIKeyCGJFXIFWRRGCAP-UHFFFAOYSA-N
XLogP14.18
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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[2,3-f][1,3]benzoxazole
CID 171455805
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-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
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-naphthalen-2-yl-4-phenyl-6-[4-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163885835
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
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456149
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
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 167129390
6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,3-benzoxazole
CID 170449661
5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 167127620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c(-c5cccc6sc7cc8nc(-c9ccc%10ccccc%10c9)oc8cc7c56)cccc34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is CGJFXIFWRRGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS/c1-2-13-33(14-3-1)49-54-50(36-25-23-31-11-4-6-15-34(31)27-36)56-51(55-49)42-21-9-17-38-39(18-8-19-40(38)42)41-20-10-22-46-48(41)43-29-45-44(30-47(43)58-46)53-52(57-45)37-26-24-32-12-5-7-16-35(32)28-37/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 758.91 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171456100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).