2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C44H24F3N5OS — CID 155049866

IUPAC2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5OS/c45-44(46,47)29-21-18-25(19-22-29)36-39-37(31-14-7-8-17-35(31)54-39)49-43(48-36)32-16-9-15-30-33-24-28(20-23-34(33)53-38(30)32)42-51-40(26-10-3-1-4-11-26)50-41(52-42)27-12-5-2-6-13-27/h1-24H
InChIKeySHRDVJJSXNBOSV-UHFFFAOYSA-N
MW727.77 g/mol
LogP12.28
Rot. Bonds5

About 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155049866) has the molecular formula C44H24F3N5OS and a molecular weight of 727.77 g/mol. Its IUPAC name is 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155049866
Molecular FormulaC44H24F3N5OS
Molecular Weight727.77 g/mol
Exact Mass727.17
IUPAC Name2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H24F3N5OS/c45-44(46,47)29-21-18-25(19-22-29)36-39-37(31-14-7-8-17-35(31)54-39)49-43(48-36)32-16-9-15-30-33-24-28(20-23-34(33)53-38(30)32)42-51-40(26-10-3-1-4-11-26)50-41(52-42)27-12-5-2-6-13-27/h1-24H
InChIKeySHRDVJJSXNBOSV-UHFFFAOYSA-N
XLogP12.28
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155049866) is 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is FC(F)(F)c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SHRDVJJSXNBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5OS/c45-44(46,47)29-21-18-25(19-22-29)36-39-37(31-14-7-8-17-35(31)54-39)49-43(48-36)32-16-9-15-30-33-24-28(20-23-34(33)53-38(30)32)42-51-40(26-10-3-1-4-11-26)50-41(52-42)27-12-5-2-6-13-27/h1-24H.
What are the key properties of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 727.77 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155049866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).