4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole

C30H12F12N4S4 — CID 137167430

IUPAC4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H12F12N4S4/c31-27(32,33)13-5-11(6-14(9-13)28(34,35)36)17-1-3-19(47-17)21-23-25(45-49-43-23)22(26-24(21)44-50-46-26)20-4-2-18(48-20)12-7-15(29(37,38)39)10-16(8-12)30(40,41)42/h1-10,43,45H
InChIKeyZVTRTFWIYAPTDZ-UHFFFAOYSA-N
MW784.70 g/mol
LogP12.96
Rot. Bonds4

About 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole

4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (PubChem CID 137167430) has the molecular formula C30H12F12N4S4 and a molecular weight of 784.70 g/mol. Its IUPAC name is 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
PubChem CID137167430
Molecular FormulaC30H12F12N4S4
Molecular Weight784.70 g/mol
Exact Mass783.98
IUPAC Name4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H12F12N4S4/c31-27(32,33)13-5-11(6-14(9-13)28(34,35)36)17-1-3-19(47-17)21-23-25(45-49-43-23)22(26-24(21)44-50-46-26)20-4-2-18(48-20)12-7-15(29(37,38)39)10-16(8-12)30(40,41)42/h1-10,43,45H
InChIKeyZVTRTFWIYAPTDZ-UHFFFAOYSA-N
XLogP12.96
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.70
LogP ≤ 512.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The IUPAC name of 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (CID 137167430) is 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole.
What is the SMILES notation for 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The canonical SMILES for 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is FC(F)(F)c1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)cc(C(F)(F)F)c1.
What is the InChIKey of 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The InChIKey is ZVTRTFWIYAPTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F12N4S4/c31-27(32,33)13-5-11(6-14(9-13)28(34,35)36)17-1-3-19(47-17)21-23-25(45-49-43-23)22(26-24(21)44-50-46-26)20-4-2-18(48-20)12-7-15(29(37,38)39)10-16(8-12)30(40,41)42/h1-10,43,45H.
What are the key properties of 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole has a molecular weight of 784.70 g/mol, XLogP of 12.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is sourced from PubChem (CID 137167430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).