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

C22H6F12N4S2 — CID 135273075

IUPAC2,8-bis[3,5-bis(trifluoromethyl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESFC(F)(F)c1cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)N=S=N3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H6F12N4S2/c23-19(24,25)9-1-7(2-10(5-9)20(26,27)28)13-15-17(37-39-35-15)14(18-16(13)36-40-38-18)8-3-11(21(29,30)31)6-12(4-8)22(32,33)34/h1-6H
InChIKeyVETRISOPFWIHMZ-UHFFFAOYSA-N
MW618.43 g/mol
LogP9.83
Rot. Bonds2

About 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 135273075) has the molecular formula C22H6F12N4S2 and a molecular weight of 618.43 g/mol. Its IUPAC name is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID135273075
Molecular FormulaC22H6F12N4S2
Molecular Weight618.43 g/mol
Exact Mass617.98
IUPAC Name2,8-bis[3,5-bis(trifluoromethyl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESFC(F)(F)c1cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)N=S=N3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H6F12N4S2/c23-19(24,25)9-1-7(2-10(5-9)20(26,27)28)13-15-17(37-39-35-15)14(18-16(13)36-40-38-18)8-3-11(21(29,30)31)6-12(4-8)22(32,33)34/h1-6H
InChIKeyVETRISOPFWIHMZ-UHFFFAOYSA-N
XLogP9.83
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.43
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 135273075) is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is FC(F)(F)c1cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)N=S=N3)cc(C(F)(F)F)c1.
What is the InChIKey of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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 VETRISOPFWIHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6F12N4S2/c23-19(24,25)9-1-7(2-10(5-9)20(26,27)28)13-15-17(37-39-35-15)14(18-16(13)36-40-38-18)8-3-11(21(29,30)31)6-12(4-8)22(32,33)34/h1-6H.
What are the key properties of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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[3,5-bis(trifluoromethyl)phenyl]-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 618.43 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-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 135273075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).