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

C23H12F6INO2S2 — CID 102469030

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene
SMILESCc1sc2cc(I)ccc2c1C1=C(c2c(C)sc3cc([N+](=O)[O-])ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H12F6INO2S2/c1-9-17(13-5-3-11(30)7-15(13)34-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)35-16-8-12(31(32)33)4-6-14(16)18/h3-8H,1-2H3
InChIKeyJIUABYDSGHZYMY-UHFFFAOYSA-N
MW639.38 g/mol
LogP9.08
Rot. Bonds3

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

3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene (PubChem CID 102469030) has the molecular formula C23H12F6INO2S2 and a molecular weight of 639.38 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene
PubChem CID102469030
Molecular FormulaC23H12F6INO2S2
Molecular Weight639.38 g/mol
Exact Mass638.93
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene
SMILESCc1sc2cc(I)ccc2c1C1=C(c2c(C)sc3cc([N+](=O)[O-])ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H12F6INO2S2/c1-9-17(13-5-3-11(30)7-15(13)34-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)35-16-8-12(31(32)33)4-6-14(16)18/h3-8H,1-2H3
InChIKeyJIUABYDSGHZYMY-UHFFFAOYSA-N
XLogP9.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.38
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene with MolForge

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Related Compounds

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
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
CID 71652754
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
3-fluoro-7-nitrodibenzothiophene
CID 54152265
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
2-(2-methyl-1-benzothiophen-3-yl)-4-nitropyridine
CID 129042017
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
CID 23068158
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
7-nitrodibenzothiophen-1-ol
CID 67370482
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
CID 67549192

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene (CID 102469030) is 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene is Cc1sc2cc(I)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-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene?
The InChIKey is JIUABYDSGHZYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6INO2S2/c1-9-17(13-5-3-11(30)7-15(13)34-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)35-16-8-12(31(32)33)4-6-14(16)18/h3-8H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene has a molecular weight of 639.38 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene is sourced from PubChem (CID 102469030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).