3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene

C49H46F6O4S2 — CID 89484146

IUPAC3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene
SMILESCOc1c(C)cc(-c2cc(C3=C(c4cc(-c5cc(C)c(OC)c(C)c5)sc4-c4cc(C)c(OC)c(C)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cc(C)c(OC)c(C)c3)s2)cc1C
InChIInChI=1S/C49H46F6O4S2/c1-23-13-31(14-24(2)41(23)56-9)37-21-35(45(60-37)33-17-27(5)43(58-11)28(6)18-33)39-40(48(52,53)49(54,55)47(39,50)51)36-22-38(32-15-25(3)42(57-10)26(4)16-32)61-46(36)34-19-29(7)44(59-12)30(8)20-34/h13-22H,1-12H3
InChIKeyWDSKJJPZVBXHKH-UHFFFAOYSA-N
MW877.02 g/mol
LogP14.81
Rot. Bonds10

About 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene

3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene (PubChem CID 89484146) has the molecular formula C49H46F6O4S2 and a molecular weight of 877.02 g/mol. Its IUPAC name is 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene.

Molecular Properties

Compound Name3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene
PubChem CID89484146
Molecular FormulaC49H46F6O4S2
Molecular Weight877.02 g/mol
Exact Mass876.27
IUPAC Name3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene
SMILESCOc1c(C)cc(-c2cc(C3=C(c4cc(-c5cc(C)c(OC)c(C)c5)sc4-c4cc(C)c(OC)c(C)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cc(C)c(OC)c(C)c3)s2)cc1C
InChIInChI=1S/C49H46F6O4S2/c1-23-13-31(14-24(2)41(23)56-9)37-21-35(45(60-37)33-17-27(5)43(58-11)28(6)18-33)39-40(48(52,53)49(54,55)47(39,50)51)36-22-38(32-15-25(3)42(57-10)26(4)16-32)61-46(36)34-19-29(7)44(59-12)30(8)20-34/h13-22H,1-12H3
InChIKeyWDSKJJPZVBXHKH-UHFFFAOYSA-N
XLogP14.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.02
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene with MolForge

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Related Compounds

3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
CID 118967717
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
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
2-[5-(4,5-dimethylthiophen-2-yl)-4-[2-[2-(4,5-dimethylthiophen-2-yl)-5-(3,4,5-trimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-3,4,5-trimethylthiophene
CID 89484094
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
CID 101101183
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
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-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene
CID 146357100
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
5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione
CID 25002030
5-(4-methoxy-3,5-dimethylphenyl)-4-methylthiophene-2-carboxylic acid
CID 83068189
benzene;bis(3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene)
CID 139145885

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene?
The IUPAC name of 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene (CID 89484146) is 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene.
What is the SMILES notation for 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene?
The canonical SMILES for 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene is COc1c(C)cc(-c2cc(C3=C(c4cc(-c5cc(C)c(OC)c(C)c5)sc4-c4cc(C)c(OC)c(C)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cc(C)c(OC)c(C)c3)s2)cc1C.
What is the InChIKey of 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene?
The InChIKey is WDSKJJPZVBXHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F6O4S2/c1-23-13-31(14-24(2)41(23)56-9)37-21-35(45(60-37)33-17-27(5)43(58-11)28(6)18-33)39-40(48(52,53)49(54,55)47(39,50)51)36-22-38(32-15-25(3)42(57-10)26(4)16-32)61-46(36)34-19-29(7)44(59-12)30(8)20-34/h13-22H,1-12H3.
What are the key properties of 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene?
3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene has a molecular weight of 877.02 g/mol, XLogP of 14.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene is sourced from PubChem (CID 89484146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).