2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole

C44H26N4OS — CID 167128538

IUPAC2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7cc8sc(-c9ccccc9)nc8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-37-40(34)35-25-36-39(26-38(35)49-37)50-44(45-36)30-15-8-3-9-16-30/h1-26H
InChIKeyAKZDEBGXIJRRHA-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

About 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole

2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole (PubChem CID 167128538) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
PubChem CID167128538
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7cc8sc(-c9ccccc9)nc8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-37-40(34)35-25-36-39(26-38(35)49-37)50-44(45-36)30-15-8-3-9-16-30/h1-26H
InChIKeyAKZDEBGXIJRRHA-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

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127109
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-(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
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
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
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
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455938
2-phenyl-5-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456417
6-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole
CID 170681693
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
2-naphthalen-2-yl-4-(8-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316507
2-(7-naphthalen-2-yldibenzofuran-1-yl)-4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166743599

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
The IUPAC name of 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) is 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole is c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7cc8sc(-c9ccccc9)nc8cc7c56)n4)cc3c2)cc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
The InChIKey is AKZDEBGXIJRRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-37-40(34)35-25-36-39(26-38(35)49-37)50-44(45-36)30-15-8-3-9-16-30/h1-26H.
What are the key properties of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-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-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 167128538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).