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

C44H26N4OS — CID 167130164

IUPAC2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3cc5nc(-c6ccccc6)sc5cc34)nc(-c3ccc4ccccc4c3-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-13-28(14-5-1)40-32-19-11-10-12-27(32)20-23-34(40)43-47-41(29-15-6-2-7-16-29)46-42(48-43)31-21-22-33-35-25-39-36(26-38(35)49-37(33)24-31)45-44(50-39)30-17-8-3-9-18-30/h1-26H
InChIKeyVKPJRULTTSEOMY-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

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

2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 167130164) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
PubChem CID167130164
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3cc5nc(-c6ccccc6)sc5cc34)nc(-c3ccc4ccccc4c3-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-13-28(14-5-1)40-32-19-11-10-12-27(32)20-23-34(40)43-47-41(29-15-6-2-7-16-29)46-42(48-43)31-21-22-33-35-25-39-36(26-38(35)49-37(33)24-31)45-44(50-39)30-17-8-3-9-18-30/h1-26H
InChIKeyVKPJRULTTSEOMY-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

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

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Related Compounds

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-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
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
2-naphthalen-2-yl-10-[4-naphthalen-2-yl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167130179
2-naphthalen-2-yl-4-(1-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-1,3,5-triazine
CID 170211931
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-(2-dibenzofuran-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 129099084
2-naphthalen-2-yl-6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128062
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
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127109
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456461
N,2-diphenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-7-yl)-N-(4-phenylphenyl)aniline
CID 167127386

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 167130164) is 2-phenyl-7-[4-phenyl-6-(1-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-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3cc5nc(-c6ccccc6)sc5cc34)nc(-c3ccc4ccccc4c3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The InChIKey is VKPJRULTTSEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-13-28(14-5-1)40-32-19-11-10-12-27(32)20-23-34(40)43-47-41(29-15-6-2-7-16-29)46-42(48-43)31-21-22-33-35-25-39-36(26-38(35)49-37(33)24-31)45-44(50-39)30-17-8-3-9-18-30/h1-26H.
What are the key properties of 2-phenyl-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
2-phenyl-7-[4-phenyl-6-(1-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-7-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 167130164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).