2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium

C45H27F15N2S2+2 — CID 167646216

IUPAC2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium
SMILESCc1c(C(F)(F)F)[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F
InChIInChI=1S/C13H4F7S.C13H6F5S.C10H8F3N.C9H9N/c14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;1-6-7-4-2-3-5-8(7)14-9(6)10(11,12)13;1-7-6-10-9-5-3-2-4-8(7)9/h1-4H;1-6H;2-5,14H,1H3;2-6,10H,1H3/q2*+1;;
InChIKeyPXGAUAXTMRRFTH-UHFFFAOYSA-N
MW944.83 g/mol
LogP17.24
Rot. Bonds

About 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium

2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium (PubChem CID 167646216) has the molecular formula C45H27F15N2S2+2 and a molecular weight of 944.83 g/mol. Its IUPAC name is 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium
PubChem CID167646216
Molecular FormulaC45H27F15N2S2+2
Molecular Weight944.83 g/mol
Exact Mass944.14
IUPAC Name2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium
SMILESCc1c(C(F)(F)F)[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F
InChIInChI=1S/C13H4F7S.C13H6F5S.C10H8F3N.C9H9N/c14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;1-6-7-4-2-3-5-8(7)14-9(6)10(11,12)13;1-7-6-10-9-5-3-2-4-8(7)9/h1-4H;1-6H;2-5,14H,1H3;2-6,10H,1H3/q2*+1;;
InChIKeyPXGAUAXTMRRFTH-UHFFFAOYSA-N
XLogP17.24
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.83
LogP ≤ 517.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium with MolForge

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Related Compounds

3-[1H-indol-3-yl(thiophen-2-yl)methyl]-1H-indole
CID 2940617
1,4-Bis(di(1h-indol-3-yl)methyl)benzene
CID 15637613
5-(1H-indol-5-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142655
5-(1H-indol-6-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole
CID 53301426
3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035573
3-[[6-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035751
3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326685
5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole
CID 53301427
3-[[5-[bis(1H-indol-3-yl)methyl]thiophen-2-yl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326687
3-[4-(1H-indol-3-yl)-8-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
CID 72735024
3-[7-fluoro-4-(1H-indol-3-yl)-6-methyl-2,3-dihydrothiochromen-4-yl]-1H-indole
CID 72735201
3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole
CID 72735202

Frequently Asked Questions

What is the IUPAC name of 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium?
The IUPAC name of 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium (CID 167646216) is 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium.
What is the SMILES notation for 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium?
The canonical SMILES for 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium is Cc1c(C(F)(F)F)[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F.
What is the InChIKey of 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium?
The InChIKey is PXGAUAXTMRRFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F7S.C13H6F5S.C10H8F3N.C9H9N/c14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;1-6-7-4-2-3-5-8(7)14-9(6)10(11,12)13;1-7-6-10-9-5-3-2-4-8(7)9/h1-4H;1-6H;2-5,14H,1H3;2-6,10H,1H3/q2*+1;;.
What are the key properties of 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium?
2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium has a molecular weight of 944.83 g/mol, XLogP of 17.24, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3-methyl-1H-indole;3-methyl-2-(trifluoromethyl)-1H-indole;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium is sourced from PubChem (CID 167646216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).