2,8-bis[5-[4-(trifluoromethyl)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

C28H12F6N4S4 — CID 101463072

IUPAC2,8-bis[5-[4-(trifluoromethyl)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
SMILESFC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)c5nsnc35)N=S=N4)s2)cc1
InChIInChI=1S/C28H12F6N4S4/c29-27(30,31)15-5-1-13(2-6-15)17-9-11-19(39-17)21-23-25(37-41-35-23)22(26-24(21)36-42-38-26)20-12-10-18(40-20)14-3-7-16(8-4-14)28(32,33)34/h1-12H
InChIKeyCBJGTSNAGATWCX-UHFFFAOYSA-N
MW646.69 g/mol
LogP11.25
Rot. Bonds4

About 2,8-bis[5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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 101463072) has the molecular formula C28H12F6N4S4 and a molecular weight of 646.69 g/mol. Its IUPAC name is 2,8-bis[5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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 CID101463072
Molecular FormulaC28H12F6N4S4
Molecular Weight646.69 g/mol
Exact Mass645.98
IUPAC Name2,8-bis[5-[4-(trifluoromethyl)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
SMILESFC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)c5nsnc35)N=S=N4)s2)cc1
InChIInChI=1S/C28H12F6N4S4/c29-27(30,31)15-5-1-13(2-6-15)17-9-11-19(39-17)21-23-25(37-41-35-23)22(26-24(21)36-42-38-26)20-12-10-18(40-20)14-3-7-16(8-4-14)28(32,33)34/h1-12H
InChIKeyCBJGTSNAGATWCX-UHFFFAOYSA-N
XLogP11.25
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,8-bis[5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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 101463072) is 2,8-bis[5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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 FC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)c5nsnc35)N=S=N4)s2)cc1.
What is the InChIKey of 2,8-bis[5-[4-(trifluoromethyl)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 CBJGTSNAGATWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F6N4S4/c29-27(30,31)15-5-1-13(2-6-15)17-9-11-19(39-17)21-23-25(37-41-35-23)22(26-24(21)36-42-38-26)20-12-10-18(40-20)14-3-7-16(8-4-14)28(32,33)34/h1-12H.
What are the key properties of 2,8-bis[5-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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 646.69 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[5-[4-(trifluoromethyl)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 101463072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).