4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

C50H32F12N4S4 — CID 139185087

IUPAC4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
SMILESCc1sc(-c2ccncc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccncc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C25H16F6N2S2/c2*1-13-17(11-19(34-13)15-3-7-32-8-4-15)21-22(24(28,29)25(30,31)23(21,26)27)18-12-20(35-14(18)2)16-5-9-33-10-6-16/h2*3-12H,1-2H3
InChIKeyYHHAMDHNTDFPTF-UHFFFAOYSA-N
MW1045.08 g/mol
LogP16.76
Rot. Bonds8

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (PubChem CID 139185087) has the molecular formula C50H32F12N4S4 and a molecular weight of 1045.08 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
PubChem CID139185087
Molecular FormulaC50H32F12N4S4
Molecular Weight1045.08 g/mol
Exact Mass1044.13
IUPAC Name4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
SMILESCc1sc(-c2ccncc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccncc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C25H16F6N2S2/c2*1-13-17(11-19(34-13)15-3-7-32-8-4-15)21-22(24(28,29)25(30,31)23(21,26)27)18-12-20(35-14(18)2)16-5-9-33-10-6-16/h2*3-12H,1-2H3
InChIKeyYHHAMDHNTDFPTF-UHFFFAOYSA-N
XLogP16.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.08
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine with MolForge

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Related Compounds

4,4',4'',4'''-(Thiene-2,3,4,5-tetrayl)tetrapyridine
CID 253078
2,3,5,6-Tetrafluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine
CID 118911846
(5-Pyridin-3-ylthiophen-2-yl)methanamine;bis((5-pyridin-3-ylthiophen-2-yl)methanimine)
CID 44388657
1,2-Bis(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 12108137
1-(2-Methyl-5-phenyl-3-thienyl)-2-(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 5246538
1,2-Bis[2-methyl-5-(2-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 101338868
4-[5-[(E)-2-[2-[4-[(E)-2-[5-[4-(dimethylamino)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-trimethylsilylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-trimethylsilylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]-N,N-dimethylaniline
CID 101484664
4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
CID 102089211
4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
CID 102108113
2-[4-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102162968
4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium dihexafluorophosphate
CID 139038694
zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130038

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (CID 139185087) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.
What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is Cc1sc(-c2ccncc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccncc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The InChIKey is YHHAMDHNTDFPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H16F6N2S2/c2*1-13-17(11-19(34-13)15-3-7-32-8-4-15)21-22(24(28,29)25(30,31)23(21,26)27)18-12-20(35-14(18)2)16-5-9-33-10-6-16/h2*3-12H,1-2H3.
What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine has a molecular weight of 1045.08 g/mol, XLogP of 16.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 139185087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).