2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

C44H26N4OS — CID 167129217

IUPAC2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3cc(-c4ccccc4)c4ccccc4c3)nc(-c3cccc4oc5cc6nc(-c7ccccc7)sc6cc5c34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-13-27(14-5-1)34-24-31(23-30-19-10-11-20-32(30)34)42-46-41(28-15-6-2-7-16-28)47-43(48-42)33-21-12-22-37-40(33)35-25-39-36(26-38(35)49-37)45-44(50-39)29-17-8-3-9-18-29/h1-26H
InChIKeyWYXKUJHKLKEGOY-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

About 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 167129217) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
PubChem CID167129217
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3cc(-c4ccccc4)c4ccccc4c3)nc(-c3cccc4oc5cc6nc(-c7ccccc7)sc6cc5c34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-13-27(14-5-1)34-24-31(23-30-19-10-11-20-32(30)34)42-46-41(28-15-6-2-7-16-28)47-43(48-42)33-21-12-22-37-40(33)35-25-39-36(26-38(35)49-37)45-44(50-39)29-17-8-3-9-18-29/h1-26H
InChIKeyWYXKUJHKLKEGOY-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

2-naphthalen-2-yl-5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167127873
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129045
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127109
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127130
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128538
5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127132
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]benzothiazole
CID 171455916
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128006
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170016837
5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455522
6-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole
CID 170681693
2-dibenzofuran-1-yl-4-naphtho[7,6-b][1]benzofuran-7-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170017176

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 167129217) is 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is c1ccc(-c2nc(-c3cc(-c4ccccc4)c4ccccc4c3)nc(-c3cccc4oc5cc6nc(-c7ccccc7)sc6cc5c34)n2)cc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The InChIKey is WYXKUJHKLKEGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-13-27(14-5-1)34-24-31(23-30-19-10-11-20-32(30)34)42-46-41(28-15-6-2-7-16-28)47-43(48-42)33-21-12-22-37-40(33)35-25-39-36(26-38(35)49-37)45-44(50-39)29-17-8-3-9-18-29/h1-26H.
What are the key properties of 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole 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 2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 167129217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).