3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one

C26H18F6N2O5S2 — CID 139120550

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one
SMILESCC(C)=O.Cc1sc2cc([N+](=O)[O-])ccc2c1C1=C(c2c(C)sc3cc([N+](=O)[O-])ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H12F6N2O4S2.C3H6O/c1-9-17(13-5-3-11(30(32)33)7-15(13)36-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)37-16-8-12(31(34)35)4-6-14(16)18;1-3(2)4/h3-8H,1-2H3;1-2H3
InChIKeyYRNYNACYGGKDGG-UHFFFAOYSA-N
MW616.56 g/mol
LogP8.97
Rot. Bonds4

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one

3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one (PubChem CID 139120550) has the molecular formula C26H18F6N2O5S2 and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one
PubChem CID139120550
Molecular FormulaC26H18F6N2O5S2
Molecular Weight616.56 g/mol
Exact Mass616.06
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one
SMILESCC(C)=O.Cc1sc2cc([N+](=O)[O-])ccc2c1C1=C(c2c(C)sc3cc([N+](=O)[O-])ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H12F6N2O4S2.C3H6O/c1-9-17(13-5-3-11(30(32)33)7-15(13)36-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)37-16-8-12(31(34)35)4-6-14(16)18;1-3(2)4/h3-8H,1-2H3;1-2H3
InChIKeyYRNYNACYGGKDGG-UHFFFAOYSA-N
XLogP8.97
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one (CID 139120550) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one is CC(C)=O.Cc1sc2cc([N+](=O)[O-])ccc2c1C1=C(c2c(C)sc3cc([N+](=O)[O-])ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one?
The InChIKey is YRNYNACYGGKDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N2O4S2.C3H6O/c1-9-17(13-5-3-11(30(32)33)7-15(13)36-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)37-16-8-12(31(34)35)4-6-14(16)18;1-3(2)4/h3-8H,1-2H3;1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one has a molecular weight of 616.56 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one is sourced from PubChem (CID 139120550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).