4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde

C31H26F6O2S2 — CID 170382007

IUPAC4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1=C(C(=O)C2=C(C=O)C=CC(c3cc(C4=C(c5sc(C)cc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)C2)C=CCC1
InChIInChI=1S/C31H26F6O2S2/c1-15-7-5-6-8-21(15)27(39)23-12-19(9-10-20(23)14-38)24-13-22(18(4)41-24)25-26(28-16(2)11-17(3)40-28)30(34,35)31(36,37)29(25,32)33/h6,8-11,13-14,19H,5,7,12H2,1-4H3
InChIKeyCQWHSGGJSSFPFZ-UHFFFAOYSA-N
MW608.67 g/mol
LogP9.34
Rot. Bonds6

About 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde

4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 170382007) has the molecular formula C31H26F6O2S2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID170382007
Molecular FormulaC31H26F6O2S2
Molecular Weight608.67 g/mol
Exact Mass608.13
IUPAC Name4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1=C(C(=O)C2=C(C=O)C=CC(c3cc(C4=C(c5sc(C)cc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)C2)C=CCC1
InChIInChI=1S/C31H26F6O2S2/c1-15-7-5-6-8-21(15)27(39)23-12-19(9-10-20(23)14-38)24-13-22(18(4)41-24)25-26(28-16(2)11-17(3)40-28)30(34,35)31(36,37)29(25,32)33/h6,8-11,13-14,19H,5,7,12H2,1-4H3
InChIKeyCQWHSGGJSSFPFZ-UHFFFAOYSA-N
XLogP9.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 59.34
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'}

Analyze 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde (CID 170382007) is 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde is CC1=C(C(=O)C2=C(C=O)C=CC(c3cc(C4=C(c5sc(C)cc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)C2)C=CCC1.
What is the InChIKey of 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is CQWHSGGJSSFPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O2S2/c1-15-7-5-6-8-21(15)27(39)23-12-19(9-10-20(23)14-38)24-13-22(18(4)41-24)25-26(28-16(2)11-17(3)40-28)30(34,35)31(36,37)29(25,32)33/h6,8-11,13-14,19H,5,7,12H2,1-4H3.
What are the key properties of 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde?
4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 608.67 g/mol, XLogP of 9.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 170382007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).