5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C41H22F6O2S6 — CID 11029256

IUPAC5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCc1sc2cc(-c3ccc(-c4ccc(C=O)s4)s3)ccc2c1C1=C(c2c(C)sc3cc(-c4ccc(-c5ccc(C=O)s5)s4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C41H22F6O2S6/c1-19-35(25-7-3-21(15-33(25)50-19)27-11-13-31(54-27)29-9-5-23(17-48)52-29)37-38(40(44,45)41(46,47)39(37,42)43)36-20(2)51-34-16-22(4-8-26(34)36)28-12-14-32(55-28)30-10-6-24(18-49)53-30/h3-18H,1-2H3
InChIKeyQFABXLMAOHSVSA-UHFFFAOYSA-N
MW853.02 g/mol
LogP15.10
Rot. Bonds8

About 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 11029256) has the molecular formula C41H22F6O2S6 and a molecular weight of 853.02 g/mol. Its IUPAC name is 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID11029256
Molecular FormulaC41H22F6O2S6
Molecular Weight853.02 g/mol
Exact Mass851.98
IUPAC Name5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCc1sc2cc(-c3ccc(-c4ccc(C=O)s4)s3)ccc2c1C1=C(c2c(C)sc3cc(-c4ccc(-c5ccc(C=O)s5)s4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C41H22F6O2S6/c1-19-35(25-7-3-21(15-33(25)50-19)27-11-13-31(54-27)29-9-5-23(17-48)52-29)37-38(40(44,45)41(46,47)39(37,42)43)36-20(2)51-34-16-22(4-8-26(34)36)28-12-14-32(55-28)30-10-6-24(18-49)53-30/h3-18H,1-2H3
InChIKeyQFABXLMAOHSVSA-UHFFFAOYSA-N
XLogP15.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde with MolForge

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Related Compounds

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
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
4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole
CID 102342594
5-(3-fluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 43153934
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
CID 139643265
5-(3,4-difluorophenyl)thiophene-2-carbaldehyde
CID 43153943
5-(4-bromo-3-methylphenyl)thiophene-2-carbaldehyde
CID 43363606
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
[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
CID 101445337
5-(4-fluoro-3-hydroxyphenyl)thiophene-2-carbaldehyde
CID 53219351
5-(3-fluorophenyl)thiophene-2-carbaldehyde
CID 3578053
2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 58150689

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 11029256) is 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde is Cc1sc2cc(-c3ccc(-c4ccc(C=O)s4)s3)ccc2c1C1=C(c2c(C)sc3cc(-c4ccc(-c5ccc(C=O)s5)s4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is QFABXLMAOHSVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F6O2S6/c1-19-35(25-7-3-21(15-33(25)50-19)27-11-13-31(54-27)29-9-5-23(17-48)52-29)37-38(40(44,45)41(46,47)39(37,42)43)36-20(2)51-34-16-22(4-8-26(34)36)28-12-14-32(55-28)30-10-6-24(18-49)53-30/h3-18H,1-2H3.
What are the key properties of 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 853.02 g/mol, XLogP of 15.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 11029256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).