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

C44H26N4OS — CID 171455437

IUPAC7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-c5ccc6c(c5)sc5cc7nc(-c8ccccc8)oc7cc56)ccc34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)41-46-42(28-13-6-2-7-14-28)48-43(47-41)35-18-10-17-32-23-30(19-21-33(32)35)31-20-22-34-36-25-38-37(26-40(36)50-39(34)24-31)45-44(49-38)29-15-8-3-9-16-29/h1-26H
InChIKeyMKRSTMLGYOGIIN-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

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

7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole (PubChem CID 171455437) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole.

Molecular Properties

Compound Name7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
PubChem CID171455437
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-c5ccc6c(c5)sc5cc7nc(-c8ccccc8)oc7cc56)ccc34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)41-46-42(28-13-6-2-7-14-28)48-43(47-41)35-18-10-17-32-23-30(19-21-33(32)35)31-20-22-34-36-25-38-37(26-40(36)50-39(34)24-31)45-44(49-38)29-15-8-3-9-16-29/h1-26H
InChIKeyMKRSTMLGYOGIIN-UHFFFAOYSA-N
XLogP11.87
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456149
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
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-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
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
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-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 163752158
6-[6-(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 167129061
2-(3-dibenzofuran-3-yl-4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509581
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-6-phenyl-1,3-benzoxazole
CID 155357200

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The IUPAC name of 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) is 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole.
What is the SMILES notation for 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The canonical SMILES for 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-c5ccc6c(c5)sc5cc7nc(-c8ccccc8)oc7cc56)ccc34)n2)cc1.
What is the InChIKey of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The InChIKey is MKRSTMLGYOGIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)41-46-42(28-13-6-2-7-14-28)48-43(47-41)35-18-10-17-32-23-30(19-21-33(32)35)31-20-22-34-36-25-38-37(26-40(36)50-39(34)24-31)45-44(49-38)29-15-8-3-9-16-29/h1-26H.
What are the key properties of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole has a molecular weight of 658.79 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 171455437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).