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

C45H38F6O8S2 — CID 90389084

IUPAC3-[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
SMILESCOc1cc(OC)cc(-c2cc(C3=C(c4cc(-c5cc(OC)cc(OC)c5)sc4-c4cc(OC)cc(OC)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cc(OC)cc(OC)c3)s2)c1
InChIInChI=1S/C45H38F6O8S2/c1-52-27-9-23(10-28(17-27)53-2)37-21-35(41(60-37)25-13-31(56-5)19-32(14-25)57-6)39-40(44(48,49)45(50,51)43(39,46)47)36-22-38(24-11-29(54-3)18-30(12-24)55-4)61-42(36)26-15-33(58-7)20-34(16-26)59-8/h9-22H,1-8H3
InChIKeyXGIWVSZDFMLLPJ-UHFFFAOYSA-N
MW884.91 g/mol
LogP12.38
Rot. Bonds14

About 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

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 (PubChem CID 90389084) has the molecular formula C45H38F6O8S2 and a molecular weight of 884.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID90389084
Molecular FormulaC45H38F6O8S2
Molecular Weight884.91 g/mol
Exact Mass884.19
IUPAC Name3-[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
SMILESCOc1cc(OC)cc(-c2cc(C3=C(c4cc(-c5cc(OC)cc(OC)c5)sc4-c4cc(OC)cc(OC)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cc(OC)cc(OC)c3)s2)c1
InChIInChI=1S/C45H38F6O8S2/c1-52-27-9-23(10-28(17-27)53-2)37-21-35(41(60-37)25-13-31(56-5)19-32(14-25)57-6)39-40(44(48,49)45(50,51)43(39,46)47)36-22-38(24-11-29(54-3)18-30(12-24)55-4)61-42(36)26-15-33(58-7)20-34(16-26)59-8/h9-22H,1-8H3
InChIKeyXGIWVSZDFMLLPJ-UHFFFAOYSA-N
XLogP12.38
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.91
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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-[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
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
3,3,4,4,5,5-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-(3-methoxyphenyl)-2,5-diphenylthiophene
CID 86108193
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)cc(-c2cc(C3=C(c4cc(-c5cc(OC)cc(OC)c5)sc4-c4cc(OC)cc(OC)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cc(OC)cc(OC)c3)s2)c1.
What is the InChIKey of 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?
The InChIKey is XGIWVSZDFMLLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F6O8S2/c1-52-27-9-23(10-28(17-27)53-2)37-21-35(41(60-37)25-13-31(56-5)19-32(14-25)57-6)39-40(44(48,49)45(50,51)43(39,46)47)36-22-38(24-11-29(54-3)18-30(12-24)55-4)61-42(36)26-15-33(58-7)20-34(16-26)59-8/h9-22H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 884.91 g/mol, XLogP of 12.38, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90389084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).