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

C46H27F3N4S — CID 170267844

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESFC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C46H27F3N4S/c47-46(48,49)36-20-10-7-17-31(36)35-27-30(45-51-43(28-13-3-1-4-14-28)50-44(52-45)29-15-5-2-6-16-29)23-25-38(35)53-37-21-11-8-18-32(37)33-24-26-40-41(42(33)53)34-19-9-12-22-39(34)54-40/h1-27H
InChIKeyPETCMWARJIEXGS-UHFFFAOYSA-N
MW724.81 g/mol
LogP13.02
Rot. Bonds5

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 170267844) has the molecular formula C46H27F3N4S and a molecular weight of 724.81 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID170267844
Molecular FormulaC46H27F3N4S
Molecular Weight724.81 g/mol
Exact Mass724.19
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESFC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C46H27F3N4S/c47-46(48,49)36-20-10-7-17-31(36)35-27-30(45-51-43(28-13-3-1-4-14-28)50-44(52-45)29-15-5-2-6-16-29)23-25-38(35)53-37-21-11-8-18-32(37)33-24-26-40-41(42(33)53)34-19-9-12-22-39(34)54-40/h1-27H
InChIKeyPETCMWARJIEXGS-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-[4-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170270213
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267848
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
9-[2-[2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole
CID 169059900
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 170267862
12-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 142355834
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155446559
20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 139303095
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138599667

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 170267844) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is FC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is PETCMWARJIEXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F3N4S/c47-46(48,49)36-20-10-7-17-31(36)35-27-30(45-51-43(28-13-3-1-4-14-28)50-44(52-45)29-15-5-2-6-16-29)23-25-38(35)53-37-21-11-8-18-32(37)33-24-26-40-41(42(33)53)34-19-9-12-22-39(34)54-40/h1-27H.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 170267844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).