2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine

C44H26F3N5OS — CID 155050358

IUPAC2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)ncc2Sc2ccccc2)cc1
InChIInChI=1S/C44H26F3N5OS/c45-44(46,47)31-22-19-27(20-23-31)38-37(54-32-15-8-3-9-16-32)26-48-43(49-38)34-18-10-17-33-35-25-30(21-24-36(35)53-39(33)34)42-51-40(28-11-4-1-5-12-28)50-41(52-42)29-13-6-2-7-14-29/h1-26H
InChIKeyAFCLMQWFTCSOGR-UHFFFAOYSA-N
MW729.79 g/mol
LogP12.07
Rot. Bonds7

About 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine

2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine (PubChem CID 155050358) has the molecular formula C44H26F3N5OS and a molecular weight of 729.79 g/mol. Its IUPAC name is 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine
PubChem CID155050358
Molecular FormulaC44H26F3N5OS
Molecular Weight729.79 g/mol
Exact Mass729.18
IUPAC Name2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)ncc2Sc2ccccc2)cc1
InChIInChI=1S/C44H26F3N5OS/c45-44(46,47)31-22-19-27(20-23-31)38-37(54-32-15-8-3-9-16-32)26-48-43(49-38)34-18-10-17-33-35-25-30(21-24-36(35)53-39(33)34)42-51-40(28-11-4-1-5-12-28)50-41(52-42)29-13-6-2-7-14-29/h1-26H
InChIKeyAFCLMQWFTCSOGR-UHFFFAOYSA-N
XLogP12.07
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine (CID 155050358) is 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine is FC(F)(F)c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)ncc2Sc2ccccc2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine?
The InChIKey is AFCLMQWFTCSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F3N5OS/c45-44(46,47)31-22-19-27(20-23-31)38-37(54-32-15-8-3-9-16-32)26-48-43(49-38)34-18-10-17-33-35-25-30(21-24-36(35)53-39(33)34)42-51-40(28-11-4-1-5-12-28)50-41(52-42)29-13-6-2-7-14-29/h1-26H.
What are the key properties of 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine?
2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine has a molecular weight of 729.79 g/mol, XLogP of 12.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine is sourced from PubChem (CID 155050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).