9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole

C46H27F3N4S — CID 155232321

IUPAC9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole
SMILESFC(F)(F)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H27F3N4S/c47-46(48,49)31-23-25-39-36(27-31)33-16-7-9-20-38(33)53(39)40-24-22-30(32-18-11-19-35-34-17-8-10-21-41(34)54-42(32)35)26-37(40)45-51-43(28-12-3-1-4-13-28)50-44(52-45)29-14-5-2-6-15-29/h1-27H
InChIKeyUQCVZTAJODVOGN-UHFFFAOYSA-N
MW724.81 g/mol
LogP13.02
Rot. Bonds5

About 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole

9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole (PubChem CID 155232321) has the molecular formula C46H27F3N4S and a molecular weight of 724.81 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole.

Molecular Properties

Compound Name9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole
PubChem CID155232321
Molecular FormulaC46H27F3N4S
Molecular Weight724.81 g/mol
Exact Mass724.19
IUPAC Name9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole
SMILESFC(F)(F)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H27F3N4S/c47-46(48,49)31-23-25-39-36(27-31)33-16-7-9-20-38(33)53(39)40-24-22-30(32-18-11-19-35-34-17-8-10-21-41(34)54-42(32)35)26-37(40)45-51-43(28-12-3-1-4-13-28)50-44(52-45)29-14-5-2-6-15-29/h1-27H
InChIKeyUQCVZTAJODVOGN-UHFFFAOYSA-N
XLogP13.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole?
The IUPAC name of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole (CID 155232321) is 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole.
What is the SMILES notation for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole?
The canonical SMILES for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole is FC(F)(F)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole?
The InChIKey is UQCVZTAJODVOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F3N4S/c47-46(48,49)31-23-25-39-36(27-31)33-16-7-9-20-38(33)53(39)40-24-22-30(32-18-11-19-35-34-17-8-10-21-41(34)54-42(32)35)26-37(40)45-51-43(28-12-3-1-4-13-28)50-44(52-45)29-14-5-2-6-15-29/h1-27H.
What are the key properties of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole?
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole has a molecular weight of 724.81 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole is sourced from PubChem (CID 155232321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).