5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile

C41H20F6N2S8 — CID 123693273

IUPAC5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cc(C4=C(c5cc(-c6ccc(-c7ccc(C#N)s7)s6)sc5-c5ccc(C)s5)C(F)(F)C(F)(F)C4(F)F)c(-c4ccc(C)s4)s3)s2)s1
InChIInChI=1S/C41H20F6N2S8/c1-19-4-7-30(50-19)37-22(16-32(56-37)28-12-10-25(53-28)24-9-6-21(18-48)52-24)35-36(40(44,45)41(46,47)39(35,42)43)23-17-33(57-38(23)31-8-5-20(2)51-31)29-13-11-26(54-29)27-14-15-34(49-3)55-27/h4-17H,1-2H3
InChIKeyXJBYFYNZBKXGAQ-UHFFFAOYSA-N
MW911.15 g/mol
LogP17.05
Rot. Bonds8

About 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile

5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile (PubChem CID 123693273) has the molecular formula C41H20F6N2S8 and a molecular weight of 911.15 g/mol. Its IUPAC name is 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile
PubChem CID123693273
Molecular FormulaC41H20F6N2S8
Molecular Weight911.15 g/mol
Exact Mass909.93
IUPAC Name5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cc(C4=C(c5cc(-c6ccc(-c7ccc(C#N)s7)s6)sc5-c5ccc(C)s5)C(F)(F)C(F)(F)C4(F)F)c(-c4ccc(C)s4)s3)s2)s1
InChIInChI=1S/C41H20F6N2S8/c1-19-4-7-30(50-19)37-22(16-32(56-37)28-12-10-25(53-28)24-9-6-21(18-48)52-24)35-36(40(44,45)41(46,47)39(35,42)43)23-17-33(57-38(23)31-8-5-20(2)51-31)29-13-11-26(54-29)27-14-15-34(49-3)55-27/h4-17H,1-2H3
InChIKeyXJBYFYNZBKXGAQ-UHFFFAOYSA-N
XLogP17.05
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile (CID 123693273) is 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3cc(C4=C(c5cc(-c6ccc(-c7ccc(C#N)s7)s6)sc5-c5ccc(C)s5)C(F)(F)C(F)(F)C4(F)F)c(-c4ccc(C)s4)s3)s2)s1.
What is the InChIKey of 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile?
The InChIKey is XJBYFYNZBKXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H20F6N2S8/c1-19-4-7-30(50-19)37-22(16-32(56-37)28-12-10-25(53-28)24-9-6-21(18-48)52-24)35-36(40(44,45)41(46,47)39(35,42)43)23-17-33(57-38(23)31-8-5-20(2)51-31)29-13-11-26(54-29)27-14-15-34(49-3)55-27/h4-17H,1-2H3.
What are the key properties of 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile?
5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile has a molecular weight of 911.15 g/mol, XLogP of 17.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[5-(5-isocyanothiophen-2-yl)thiophen-2-yl]-2-(5-methylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 123693273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).