4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol

C33H24F6NO2S2+ — CID 101383679

IUPAC4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol
SMILESCOc1ccc(-c2sc(-c3ccc(O)cc3)cc2C2=C(c3cc(-c4cc[n+](C)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C33H23F6NO2S2/c1-18-24(16-26(43-18)20-12-14-40(2)15-13-20)28-29(32(36,37)33(38,39)31(28,34)35)25-17-27(19-4-8-22(41)9-5-19)44-30(25)21-6-10-23(42-3)11-7-21/h4-17H,1-3H3/p+1
InChIKeyMMZGIWFEOCIQPL-UHFFFAOYSA-O
MW644.68 g/mol
LogP9.49
Rot. Bonds6

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol

4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol (PubChem CID 101383679) has the molecular formula C33H24F6NO2S2+ and a molecular weight of 644.68 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol
PubChem CID101383679
Molecular FormulaC33H24F6NO2S2+
Molecular Weight644.68 g/mol
Exact Mass644.11
IUPAC Name4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol
SMILESCOc1ccc(-c2sc(-c3ccc(O)cc3)cc2C2=C(c3cc(-c4cc[n+](C)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C33H23F6NO2S2/c1-18-24(16-26(43-18)20-12-14-40(2)15-13-20)28-29(32(36,37)33(38,39)31(28,34)35)25-17-27(19-4-8-22(41)9-5-19)44-30(25)21-6-10-23(42-3)11-7-21/h4-17H,1-3H3/p+1
InChIKeyMMZGIWFEOCIQPL-UHFFFAOYSA-O
XLogP9.49
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol?
The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol (CID 101383679) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol.
What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol?
The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol is COc1ccc(-c2sc(-c3ccc(O)cc3)cc2C2=C(c3cc(-c4cc[n+](C)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol?
The InChIKey is MMZGIWFEOCIQPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H23F6NO2S2/c1-18-24(16-26(43-18)20-12-14-40(2)15-13-20)28-29(32(36,37)33(38,39)31(28,34)35)25-17-27(19-4-8-22(41)9-5-19)44-30(25)21-6-10-23(42-3)11-7-21/h4-17H,1-3H3/p+1.
What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol?
4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol has a molecular weight of 644.68 g/mol, XLogP of 9.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]phenol is sourced from PubChem (CID 101383679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).