12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole

C46H25F3N4OS — CID 155158580

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
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)42-39(30-18-8-11-21-35(30)54-42)41(33)53-34-20-10-7-17-28(34)29-23-24-37-38(40(29)53)31-19-9-12-22-36(31)55-37/h1-25H
InChIKeyWKXUOPUJOZFPIO-UHFFFAOYSA-N
MW738.79 g/mol
LogP13.26
Rot. Bonds4

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 155158580) has the molecular formula C46H25F3N4OS and a molecular weight of 738.79 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID155158580
Molecular FormulaC46H25F3N4OS
Molecular Weight738.79 g/mol
Exact Mass738.17
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
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)42-39(30-18-8-11-21-35(30)54-42)41(33)53-34-20-10-7-17-28(34)29-23-24-37-38(40(29)53)31-19-9-12-22-36(31)55-37/h1-25H
InChIKeyWKXUOPUJOZFPIO-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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole (CID 155158580) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is WKXUOPUJOZFPIO-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)42-39(30-18-8-11-21-35(30)54-42)41(33)53-34-20-10-7-17-28(34)29-23-24-37-38(40(29)53)31-19-9-12-22-36(31)55-37/h1-25H.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 155158580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).