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

C43H24FN5OS — CID 149171661

IUPAC2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C43H24FN5OS/c44-32-23-22-27(41-45-37(25-12-3-1-4-13-25)39-38(46-41)29-17-8-10-21-35(29)51-39)24-31(32)43-48-40(26-14-5-2-6-15-26)47-42(49-43)30-18-11-20-34-36(30)28-16-7-9-19-33(28)50-34/h1-24H
InChIKeyWZEIZSUNIVTWGE-UHFFFAOYSA-N
MW677.76 g/mol
LogP11.40
Rot. Bonds5

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

2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 149171661) has the molecular formula C43H24FN5OS and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID149171661
Molecular FormulaC43H24FN5OS
Molecular Weight677.76 g/mol
Exact Mass677.17
IUPAC Name2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C43H24FN5OS/c44-32-23-22-27(41-45-37(25-12-3-1-4-13-25)39-38(46-41)29-17-8-10-21-35(29)51-39)24-31(32)43-48-40(26-14-5-2-6-15-26)47-42(49-43)30-18-11-20-34-36(30)28-16-7-9-19-33(28)50-34/h1-24H
InChIKeyWZEIZSUNIVTWGE-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-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 149171661) is 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1.
What is the InChIKey of 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WZEIZSUNIVTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24FN5OS/c44-32-23-22-27(41-45-37(25-12-3-1-4-13-25)39-38(46-41)29-17-8-10-21-35(29)51-39)24-31(32)43-48-40(26-14-5-2-6-15-26)47-42(49-43)30-18-11-20-34-36(30)28-16-7-9-19-33(28)50-34/h1-24H.
What are the key properties of 2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[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-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 149171661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).