3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol

C43H40F6O3S3 — CID 155166202

IUPAC3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol
SMILESCC(C)(C)c1ccc(-c2oc3cc(O)c(O)cc3c2C2=C(c3cc(-c4ccc(C(C)(C)C)s4)sc3-c3ccc(C(C)(C)C)s3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C43H40F6O3S3/c1-38(2,3)22-12-10-21(11-13-22)36-33(23-18-25(50)26(51)20-27(23)52-36)35-34(41(44,45)43(48,49)42(35,46)47)24-19-30(28-14-16-31(53-28)39(4,5)6)55-37(24)29-15-17-32(54-29)40(7,8)9/h10-20,50-51H,1-9H3
InChIKeyWWNJKHIWNPGQNB-UHFFFAOYSA-N
MW814.98 g/mol
LogP14.75
Rot. Bonds5

About 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol

3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol (PubChem CID 155166202) has the molecular formula C43H40F6O3S3 and a molecular weight of 814.98 g/mol. Its IUPAC name is 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol.

Molecular Properties

Compound Name3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol
PubChem CID155166202
Molecular FormulaC43H40F6O3S3
Molecular Weight814.98 g/mol
Exact Mass814.20
IUPAC Name3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol
SMILESCC(C)(C)c1ccc(-c2oc3cc(O)c(O)cc3c2C2=C(c3cc(-c4ccc(C(C)(C)C)s4)sc3-c3ccc(C(C)(C)C)s3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C43H40F6O3S3/c1-38(2,3)22-12-10-21(11-13-22)36-33(23-18-25(50)26(51)20-27(23)52-36)35-34(41(44,45)43(48,49)42(35,46)47)24-19-30(28-14-16-31(53-28)39(4,5)6)55-37(24)29-15-17-32(54-29)40(7,8)9/h10-20,50-51H,1-9H3
InChIKeyWWNJKHIWNPGQNB-UHFFFAOYSA-N
XLogP14.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 514.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol?
The IUPAC name of 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol (CID 155166202) is 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol.
What is the SMILES notation for 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol?
The canonical SMILES for 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol is CC(C)(C)c1ccc(-c2oc3cc(O)c(O)cc3c2C2=C(c3cc(-c4ccc(C(C)(C)C)s4)sc3-c3ccc(C(C)(C)C)s3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol?
The InChIKey is WWNJKHIWNPGQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F6O3S3/c1-38(2,3)22-12-10-21(11-13-22)36-33(23-18-25(50)26(51)20-27(23)52-36)35-34(41(44,45)43(48,49)42(35,46)47)24-19-30(28-14-16-31(53-28)39(4,5)6)55-37(24)29-15-17-32(54-29)40(7,8)9/h10-20,50-51H,1-9H3.
What are the key properties of 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol?
3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol has a molecular weight of 814.98 g/mol, XLogP of 14.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5,6-diol is sourced from PubChem (CID 155166202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).