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

C31H26F6O2S2 — CID 170382017

IUPAC2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C(=O)C2=C(C=O)CCC=C2)CC(c2cc(C3=C(c4cc(C)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)C=C1
InChIInChI=1S/C31H26F6O2S2/c1-15-9-10-19(12-22(15)28(39)21-8-6-5-7-20(21)14-38)25-13-24(18(4)41-25)27-26(23-11-16(2)40-17(23)3)29(32,33)31(36,37)30(27,34)35/h6,8-11,13-14,19H,5,7,12H2,1-4H3
InChIKeyZENSXKRISPHNRN-UHFFFAOYSA-N
MW608.67 g/mol
LogP9.34
Rot. Bonds6

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

2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 170382017) has the molecular formula C31H26F6O2S2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID170382017
Molecular FormulaC31H26F6O2S2
Molecular Weight608.67 g/mol
Exact Mass608.13
IUPAC Name2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C(=O)C2=C(C=O)CCC=C2)CC(c2cc(C3=C(c4cc(C)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)C=C1
InChIInChI=1S/C31H26F6O2S2/c1-15-9-10-19(12-22(15)28(39)21-8-6-5-7-20(21)14-38)25-13-24(18(4)41-25)27-26(23-11-16(2)40-17(23)3)29(32,33)31(36,37)30(27,34)35/h6,8-11,13-14,19H,5,7,12H2,1-4H3
InChIKeyZENSXKRISPHNRN-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 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 170382017) is 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde is CC1=C(C(=O)C2=C(C=O)CCC=C2)CC(c2cc(C3=C(c4cc(C)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)C=C1.
What is the InChIKey of 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ZENSXKRISPHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O2S2/c1-15-9-10-19(12-22(15)28(39)21-8-6-5-7-20(21)14-38)25-13-24(18(4)41-25)27-26(23-11-16(2)40-17(23)3)29(32,33)31(36,37)30(27,34)35/h6,8-11,13-14,19H,5,7,12H2,1-4H3.
What are the key properties of 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde?
2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-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 2-[5-[4-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 170382017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).