2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C43H24FN5OS — CID 153002987

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc4c3oc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5OS/c44-28-23-21-25(22-24-28)36-39-37(29-15-7-8-20-34(29)51-39)46-43(45-36)32-18-9-16-30-35-31(17-10-19-33(35)50-38(30)32)42-48-40(26-11-3-1-4-12-26)47-41(49-42)27-13-5-2-6-14-27/h1-24H
InChIKeyUYNKEVVDMWTSKO-UHFFFAOYSA-N
MW677.76 g/mol
LogP11.40
Rot. Bonds5

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153002987) has the molecular formula C43H24FN5OS and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID153002987
Molecular FormulaC43H24FN5OS
Molecular Weight677.76 g/mol
Exact Mass677.17
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc4c3oc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5OS/c44-28-23-21-25(22-24-28)36-39-37(29-15-7-8-20-34(29)51-39)46-43(45-36)32-18-9-16-30-35-31(17-10-19-33(35)50-38(30)32)42-48-40(26-11-3-1-4-12-26)47-41(49-42)27-13-5-2-6-14-27/h1-24H
InChIKeyUYNKEVVDMWTSKO-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 153002987) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3cccc4c3oc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UYNKEVVDMWTSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24FN5OS/c44-28-23-21-25(22-24-28)36-39-37(29-15-7-8-20-34(29)51-39)46-43(45-36)32-18-9-16-30-35-31(17-10-19-33(35)50-38(30)32)42-48-40(26-11-3-1-4-12-26)47-41(49-42)27-13-5-2-6-14-27/h1-24H.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153002987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).