5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole

C46H25F3N4OS — CID 155159532

IUPAC5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C46H25F3N4OS/c47-46(48,49)33-25-32(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)38-31-19-8-11-21-36(31)54-41(38)40(33)53-34-20-10-7-18-30(34)39-35(53)24-23-29-28-17-9-12-22-37(28)55-42(29)39/h1-25H
InChIKeyAJNWTMTZVSFUML-UHFFFAOYSA-N
MW738.79 g/mol
LogP13.26
Rot. Bonds4

About 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole

5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155159532) has the molecular formula C46H25F3N4OS and a molecular weight of 738.79 g/mol. Its IUPAC name is 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID155159532
Molecular FormulaC46H25F3N4OS
Molecular Weight738.79 g/mol
Exact Mass738.17
IUPAC Name5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C46H25F3N4OS/c47-46(48,49)33-25-32(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)38-31-19-8-11-21-36(31)54-41(38)40(33)53-34-20-10-7-18-30(34)39-35(53)24-23-29-28-17-9-12-22-37(28)55-42(29)39/h1-25H
InChIKeyAJNWTMTZVSFUML-UHFFFAOYSA-N
XLogP13.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole (CID 155159532) is 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is AJNWTMTZVSFUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25F3N4OS/c47-46(48,49)33-25-32(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)38-31-19-8-11-21-36(31)54-41(38)40(33)53-34-20-10-7-18-30(34)39-35(53)24-23-29-28-17-9-12-22-37(28)55-42(29)39/h1-25H.
What are the key properties of 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 738.79 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155159532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).