2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C43H24FN5OS — CID 155050274

IUPAC2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5OS/c44-30-19-15-25(16-20-30)37-39-38(32-13-7-8-14-36(32)51-39)46-42(45-37)28-18-22-34-33(23-28)31-21-17-29(24-35(31)50-34)43-48-40(26-9-3-1-4-10-26)47-41(49-43)27-11-5-2-6-12-27/h1-24H
InChIKeyBZIJCRQPAFBYDD-UHFFFAOYSA-N
MW677.76 g/mol
LogP11.40
Rot. Bonds5

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050274) has the molecular formula C43H24FN5OS and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050274
Molecular FormulaC43H24FN5OS
Molecular Weight677.76 g/mol
Exact Mass677.17
IUPAC Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5OS/c44-30-19-15-25(16-20-30)37-39-38(32-13-7-8-14-36(32)51-39)46-42(45-37)28-18-22-34-33(23-28)31-21-17-29(24-35(31)50-34)43-48-40(26-9-3-1-4-10-26)47-41(49-43)27-11-5-2-6-12-27/h1-24H
InChIKeyBZIJCRQPAFBYDD-UHFFFAOYSA-N
XLogP11.40
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155050274) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3ccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BZIJCRQPAFBYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24FN5OS/c44-30-19-15-25(16-20-30)37-39-38(32-13-7-8-14-36(32)51-39)46-42(45-37)28-18-22-34-33(23-28)31-21-17-29(24-35(31)50-34)43-48-40(26-9-3-1-4-10-26)47-41(49-43)27-11-5-2-6-12-27/h1-24H.
What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 677.76 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).