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

C28H14F6N4S4 — CID 137167428

IUPAC4,8-bis[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
SMILESFC(F)(F)c1cccc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)c1
InChIInChI=1S/C28H14F6N4S4/c29-27(30,31)15-5-1-3-13(11-15)17-7-9-19(39-17)21-23-25(37-41-35-23)22(26-24(21)36-42-38-26)20-10-8-18(40-20)14-4-2-6-16(12-14)28(32,33)34/h1-12,35,37H
InChIKeyCIVPTQMOXJWYGV-UHFFFAOYSA-N
MW648.70 g/mol
LogP10.92
Rot. Bonds4

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

4,8-bis[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (PubChem CID 137167428) has the molecular formula C28H14F6N4S4 and a molecular weight of 648.70 g/mol. Its IUPAC name is 4,8-bis[5-[3-(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-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
PubChem CID137167428
Molecular FormulaC28H14F6N4S4
Molecular Weight648.70 g/mol
Exact Mass648.00
IUPAC Name4,8-bis[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
SMILESFC(F)(F)c1cccc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)c1
InChIInChI=1S/C28H14F6N4S4/c29-27(30,31)15-5-1-3-13(11-15)17-7-9-19(39-17)21-23-25(37-41-35-23)22(26-24(21)36-42-38-26)20-10-8-18(40-20)14-4-2-6-16(12-14)28(32,33)34/h1-12,35,37H
InChIKeyCIVPTQMOXJWYGV-UHFFFAOYSA-N
XLogP10.92
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 510.92
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-(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-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (CID 137167428) is 4,8-bis[5-[3-(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-(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-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is FC(F)(F)c1cccc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)c1.
What is the InChIKey of 4,8-bis[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The InChIKey is CIVPTQMOXJWYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N4S4/c29-27(30,31)15-5-1-3-13(11-15)17-7-9-19(39-17)21-23-25(37-41-35-23)22(26-24(21)36-42-38-26)20-10-8-18(40-20)14-4-2-6-16(12-14)28(32,33)34/h1-12,35,37H.
What are the key properties of 4,8-bis[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
4,8-bis[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole has a molecular weight of 648.70 g/mol, XLogP of 10.92, 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-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is sourced from PubChem (CID 137167428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).