2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene

C29H16F12O2S2 — CID 21044692

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C3=C(c4sc(-c5ccc(OC)cc5)cc4C(F)(F)F)C(F)(F)C(F)(F)C3(F)F)s2)cc1
InChIInChI=1S/C29H16F12O2S2/c1-42-15-7-3-13(4-8-15)19-11-17(27(34,35)36)23(44-19)21-22(26(32,33)29(40,41)25(21,30)31)24-18(28(37,38)39)12-20(45-24)14-5-9-16(43-2)10-6-14/h3-12H,1-2H3
InChIKeyLYZCIDDRUWIOSO-UHFFFAOYSA-N
MW688.56 g/mol
LogP11.03
Rot. Bonds6

About 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene (PubChem CID 21044692) has the molecular formula C29H16F12O2S2 and a molecular weight of 688.56 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene
PubChem CID21044692
Molecular FormulaC29H16F12O2S2
Molecular Weight688.56 g/mol
Exact Mass688.04
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C3=C(c4sc(-c5ccc(OC)cc5)cc4C(F)(F)F)C(F)(F)C(F)(F)C3(F)F)s2)cc1
InChIInChI=1S/C29H16F12O2S2/c1-42-15-7-3-13(4-8-15)19-11-17(27(34,35)36)23(44-19)21-22(26(32,33)29(40,41)25(21,30)31)24-18(28(37,38)39)12-20(45-24)14-5-9-16(43-2)10-6-14/h3-12H,1-2H3
InChIKeyLYZCIDDRUWIOSO-UHFFFAOYSA-N
XLogP11.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.56
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene with MolForge

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Related Compounds

4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 89484002
2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
CID 102212121
3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene
CID 123942103
3-[2-[2,5-bis(4-methoxyphenyl)-2,3-dihydrothiophen-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxyphenyl)thiophene
CID 88544907
3-[2-[2,5-bis(3,5-dimethoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(3,5-dimethoxyphenyl)thiophene
CID 90389084
4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-isocyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 140707812
4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 140707810
2-(4-methoxyphenyl)-5-[4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]thiophene
CID 46181810
1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-4-methoxybenzene
CID 11961846
3-[2-[2,5-bis(4-methylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methylphenyl)thiophene
CID 90397587
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene (CID 21044692) is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene is COc1ccc(-c2cc(C(F)(F)F)c(C3=C(c4sc(-c5ccc(OC)cc5)cc4C(F)(F)F)C(F)(F)C(F)(F)C3(F)F)s2)cc1.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene?
The InChIKey is LYZCIDDRUWIOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F12O2S2/c1-42-15-7-3-13(4-8-15)19-11-17(27(34,35)36)23(44-19)21-22(26(32,33)29(40,41)25(21,30)31)24-18(28(37,38)39)12-20(45-24)14-5-9-16(43-2)10-6-14/h3-12H,1-2H3.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene?
2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene has a molecular weight of 688.56 g/mol, XLogP of 11.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene is sourced from PubChem (CID 21044692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).