4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile

C30H10F6N6S6 — CID 122549926

IUPAC4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C#N)c(SC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1SC(F)(F)F
InChIInChI=1S/C30H10F6N6S6/c31-29(32,33)45-21-9-13(1-3-15(21)11-37)17-5-7-19(43-17)23-25-27(41-47-39-25)24(28-26(23)40-48-42-28)20-8-6-18(44-20)14-2-4-16(12-38)22(10-14)46-30(34,35)36/h1-10H
InChIKeyFIRMFAZEOTYMOL-UHFFFAOYSA-N
MW760.84 g/mol
LogP12.18
Rot. Bonds6

About 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile

4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile (PubChem CID 122549926) has the molecular formula C30H10F6N6S6 and a molecular weight of 760.84 g/mol. Its IUPAC name is 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile
PubChem CID122549926
Molecular FormulaC30H10F6N6S6
Molecular Weight760.84 g/mol
Exact Mass759.92
IUPAC Name4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C#N)c(SC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1SC(F)(F)F
InChIInChI=1S/C30H10F6N6S6/c31-29(32,33)45-21-9-13(1-3-15(21)11-37)17-5-7-19(43-17)23-25-27(41-47-39-25)24(28-26(23)40-48-42-28)20-8-6-18(44-20)14-2-4-16(12-38)22(10-14)46-30(34,35)36/h1-10H
InChIKeyFIRMFAZEOTYMOL-UHFFFAOYSA-N
XLogP12.18
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile?
The IUPAC name of 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile (CID 122549926) is 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile?
The canonical SMILES for 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile is N#Cc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C#N)c(SC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1SC(F)(F)F.
What is the InChIKey of 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile?
The InChIKey is FIRMFAZEOTYMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10F6N6S6/c31-29(32,33)45-21-9-13(1-3-15(21)11-37)17-5-7-19(43-17)23-25-27(41-47-39-25)24(28-26(23)40-48-42-28)20-8-6-18(44-20)14-2-4-16(12-38)22(10-14)46-30(34,35)36/h1-10H.
What are the key properties of 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile?
4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile has a molecular weight of 760.84 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[8-[5-[4-cyano-3-(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-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile is sourced from PubChem (CID 122549926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).