2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C28H10F8N4S6 — CID 122549922

IUPAC2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESFc1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(SC(F)(F)F)c(F)c6)s5)c5nsnc35)N=S=N4)s2)ccc1SC(F)(F)F
InChIInChI=1S/C28H10F8N4S6/c29-13-9-11(1-3-17(13)43-27(31,32)33)15-5-7-19(41-15)21-23-25(39-45-37-23)22(26-24(21)38-46-40-26)20-8-6-16(42-20)12-2-4-18(14(30)10-12)44-28(34,35)36/h1-10H
InChIKeyKHCFXCHJRDLWPG-UHFFFAOYSA-N
MW746.80 g/mol
LogP12.71
Rot. Bonds6

About 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 122549922) has the molecular formula C28H10F8N4S6 and a molecular weight of 746.80 g/mol. Its IUPAC name is 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID122549922
Molecular FormulaC28H10F8N4S6
Molecular Weight746.80 g/mol
Exact Mass745.91
IUPAC Name2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESFc1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(SC(F)(F)F)c(F)c6)s5)c5nsnc35)N=S=N4)s2)ccc1SC(F)(F)F
InChIInChI=1S/C28H10F8N4S6/c29-13-9-11(1-3-17(13)43-27(31,32)33)15-5-7-19(41-15)21-23-25(39-45-37-23)22(26-24(21)38-46-40-26)20-8-6-16(42-20)12-2-4-18(14(30)10-12)44-28(34,35)36/h1-10H
InChIKeyKHCFXCHJRDLWPG-UHFFFAOYSA-N
XLogP12.71
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.80
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 122549922) is 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is Fc1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(SC(F)(F)F)c(F)c6)s5)c5nsnc35)N=S=N4)s2)ccc1SC(F)(F)F.
What is the InChIKey of 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is KHCFXCHJRDLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F8N4S6/c29-13-9-11(1-3-17(13)43-27(31,32)33)15-5-7-19(41-15)21-23-25(39-45-37-23)22(26-24(21)38-46-40-26)20-8-6-16(42-20)12-2-4-18(14(30)10-12)44-28(34,35)36/h1-10H.
What are the key properties of 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 746.80 g/mol, XLogP of 12.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[5-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 122549922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).