nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate

C37H36F6O2S2 — CID 101384556

IUPACnonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
SMILESCCCCCCCC(C)OC(=O)c1cc(C2=C(c3cc(-c4ccc(-c5ccccc5)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C37H36F6O2S2/c1-5-6-7-8-10-13-22(2)45-34(44)31-21-29(24(4)47-31)33-32(35(38,39)37(42,43)36(33,40)41)28-20-30(46-23(28)3)27-18-16-26(17-19-27)25-14-11-9-12-15-25/h9,11-12,14-22H,5-8,10,13H2,1-4H3
InChIKeyBFJCQLHVESRAMH-UHFFFAOYSA-N
MW690.82 g/mol
LogP12.50
Rot. Bonds12

About nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate

nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate (PubChem CID 101384556) has the molecular formula C37H36F6O2S2 and a molecular weight of 690.82 g/mol. Its IUPAC name is nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namenonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
PubChem CID101384556
Molecular FormulaC37H36F6O2S2
Molecular Weight690.82 g/mol
Exact Mass690.21
IUPAC Namenonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
SMILESCCCCCCCC(C)OC(=O)c1cc(C2=C(c3cc(-c4ccc(-c5ccccc5)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C37H36F6O2S2/c1-5-6-7-8-10-13-22(2)45-34(44)31-21-29(24(4)47-31)33-32(35(38,39)37(42,43)36(33,40)41)28-20-30(46-23(28)3)27-18-16-26(17-19-27)25-14-11-9-12-15-25/h9,11-12,14-22H,5-8,10,13H2,1-4H3
InChIKeyBFJCQLHVESRAMH-UHFFFAOYSA-N
XLogP12.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

triethyl-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophen-2-yl]silane
CID 156711255
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene
CID 102200911
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
pentadecan-2-yl 3-methylbenzoate
CID 531573
2,5-diethynyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophene
CID 102497315
pentadecan-2-yl 3-fluorobenzoate
CID 579150
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730713

Frequently Asked Questions

What is the IUPAC name of nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
The IUPAC name of nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate (CID 101384556) is nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
The canonical SMILES for nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate is CCCCCCCC(C)OC(=O)c1cc(C2=C(c3cc(-c4ccc(-c5ccccc5)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
The InChIKey is BFJCQLHVESRAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6O2S2/c1-5-6-7-8-10-13-22(2)45-34(44)31-21-29(24(4)47-31)33-32(35(38,39)37(42,43)36(33,40)41)28-20-30(46-23(28)3)27-18-16-26(17-19-27)25-14-11-9-12-15-25/h9,11-12,14-22H,5-8,10,13H2,1-4H3.
What are the key properties of nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate has a molecular weight of 690.82 g/mol, XLogP of 12.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 101384556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).