11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole

C46H27F3N4S — CID 170267848

IUPAC11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESFC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C46H27F3N4S/c47-46(48,49)37-20-10-7-17-31(37)34-25-30(45-51-43(28-13-3-1-4-14-28)50-44(52-45)29-15-5-2-6-16-29)23-24-39(34)53-38-21-11-8-18-32(38)35-27-42-36(26-40(35)53)33-19-9-12-22-41(33)54-42/h1-27H
InChIKeyLIYTUWKDWOXTFP-UHFFFAOYSA-N
MW724.81 g/mol
LogP13.02
Rot. Bonds5

About 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 170267848) has the molecular formula C46H27F3N4S and a molecular weight of 724.81 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID170267848
Molecular FormulaC46H27F3N4S
Molecular Weight724.81 g/mol
Exact Mass724.19
IUPAC Name11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESFC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C46H27F3N4S/c47-46(48,49)37-20-10-7-17-31(37)34-25-30(45-51-43(28-13-3-1-4-14-28)50-44(52-45)29-15-5-2-6-16-29)23-24-39(34)53-38-21-11-8-18-32(38)35-27-42-36(26-40(35)53)33-19-9-12-22-41(33)54-42/h1-27H
InChIKeyLIYTUWKDWOXTFP-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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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170267844
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 170267862
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 170267930
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
9-[2-[2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole
CID 169059900
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447546
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267892
9-(2-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438015
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 170267909
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-3-phenylcarbazole
CID 142543874

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 170267848) is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole is FC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is LIYTUWKDWOXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F3N4S/c47-46(48,49)37-20-10-7-17-31(37)34-25-30(45-51-43(28-13-3-1-4-14-28)50-44(52-45)29-15-5-2-6-16-29)23-24-39(34)53-38-21-11-8-18-32(38)35-27-42-36(26-40(35)53)33-19-9-12-22-41(33)54-42/h1-27H.
What are the key properties of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]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 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 170267848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).