3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde

C29H18F6O2S2 — CID 11433130

IUPAC3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde
SMILESCc1sc(-c2cccc(C=O)c2)cc1C1=C(c2cc(-c3cccc(C=O)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H18F6O2S2/c1-15-21(11-23(38-15)19-7-3-5-17(9-19)13-36)25-26(28(32,33)29(34,35)27(25,30)31)22-12-24(39-16(22)2)20-8-4-6-18(10-20)14-37/h3-14H,1-2H3
InChIKeyOURHSBWUDRQITE-UHFFFAOYSA-N
MW576.58 g/mol
LogP9.22
Rot. Bonds6

About 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde

3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde (PubChem CID 11433130) has the molecular formula C29H18F6O2S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde
PubChem CID11433130
Molecular FormulaC29H18F6O2S2
Molecular Weight576.58 g/mol
Exact Mass576.07
IUPAC Name3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde
SMILESCc1sc(-c2cccc(C=O)c2)cc1C1=C(c2cc(-c3cccc(C=O)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H18F6O2S2/c1-15-21(11-23(38-15)19-7-3-5-17(9-19)13-36)25-26(28(32,33)29(34,35)27(25,30)31)22-12-24(39-16(22)2)20-8-4-6-18(10-20)14-37/h3-14H,1-2H3
InChIKeyOURHSBWUDRQITE-UHFFFAOYSA-N
XLogP9.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 59.22
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-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde?
The IUPAC name of 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde (CID 11433130) is 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde.
What is the SMILES notation for 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde?
The canonical SMILES for 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde is Cc1sc(-c2cccc(C=O)c2)cc1C1=C(c2cc(-c3cccc(C=O)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde?
The InChIKey is OURHSBWUDRQITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O2S2/c1-15-21(11-23(38-15)19-7-3-5-17(9-19)13-36)25-26(28(32,33)29(34,35)27(25,30)31)22-12-24(39-16(22)2)20-8-4-6-18(10-20)14-37/h3-14H,1-2H3.
What are the key properties of 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde?
3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde has a molecular weight of 576.58 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-formylphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzaldehyde is sourced from PubChem (CID 11433130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).