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

C25H14F6O2S2 — CID 101211724

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
SMILESCc1sc2cc(C=O)ccc2c1C1=C(c2c(C)sc3cc(C=O)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H14F6O2S2/c1-11-19(15-5-3-13(9-32)7-17(15)34-11)21-22(24(28,29)25(30,31)23(21,26)27)20-12(2)35-18-8-14(10-33)4-6-16(18)20/h3-10H,1-2H3
InChIKeyAQTVNAMMPQPLBG-UHFFFAOYSA-N
MW524.51 g/mol
LogP8.19
Rot. Bonds4

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

3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde (PubChem CID 101211724) has the molecular formula C25H14F6O2S2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
PubChem CID101211724
Molecular FormulaC25H14F6O2S2
Molecular Weight524.51 g/mol
Exact Mass524.03
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
SMILESCc1sc2cc(C=O)ccc2c1C1=C(c2c(C)sc3cc(C=O)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H14F6O2S2/c1-11-19(15-5-3-13(9-32)7-17(15)34-11)21-22(24(28,29)25(30,31)23(21,26)27)20-12(2)35-18-8-14(10-33)4-6-16(18)20/h3-10H,1-2H3
InChIKeyAQTVNAMMPQPLBG-UHFFFAOYSA-N
XLogP8.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde (CID 101211724) is 3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde is Cc1sc2cc(C=O)ccc2c1C1=C(c2c(C)sc3cc(C=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-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is AQTVNAMMPQPLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6O2S2/c1-11-19(15-5-3-13(9-32)7-17(15)34-11)21-22(24(28,29)25(30,31)23(21,26)27)20-12(2)35-18-8-14(10-33)4-6-16(18)20/h3-10H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 524.51 g/mol, XLogP of 8.19, 4 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-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 101211724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).