2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene

C37H28Br2F6S6 — CID 89484017

IUPAC2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene
SMILESCC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4ccc(Br)s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C37H28Br2F6S6/c1-33(2,3)25-11-7-19(46-25)23-15-17(31(50-23)21-9-13-27(38)48-21)29-30(36(42,43)37(44,45)35(29,40)41)18-16-24(20-8-12-26(47-20)34(4,5)6)51-32(18)22-10-14-28(39)49-22/h7-16H,1-6H3
InChIKeyJDDDABGBJCFXCG-UHFFFAOYSA-N
MW938.83 g/mol
LogP16.67
Rot. Bonds6

About 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene

2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene (PubChem CID 89484017) has the molecular formula C37H28Br2F6S6 and a molecular weight of 938.83 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene
PubChem CID89484017
Molecular FormulaC37H28Br2F6S6
Molecular Weight938.83 g/mol
Exact Mass935.88
IUPAC Name2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene
SMILESCC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4ccc(Br)s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C37H28Br2F6S6/c1-33(2,3)25-11-7-19(46-25)23-15-17(31(50-23)21-9-13-27(38)48-21)29-30(36(42,43)37(44,45)35(29,40)41)18-16-24(20-8-12-26(47-20)34(4,5)6)51-32(18)22-10-14-28(39)49-22/h7-16H,1-6H3
InChIKeyJDDDABGBJCFXCG-UHFFFAOYSA-N
XLogP16.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene (CID 89484017) is 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene is CC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4ccc(Br)s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(Br)s3)s2)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene?
The InChIKey is JDDDABGBJCFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Br2F6S6/c1-33(2,3)25-11-7-19(46-25)23-15-17(31(50-23)21-9-13-27(38)48-21)29-30(36(42,43)37(44,45)35(29,40)41)18-16-24(20-8-12-26(47-20)34(4,5)6)51-32(18)22-10-14-28(39)49-22/h7-16H,1-6H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene?
2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene has a molecular weight of 938.83 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophene is sourced from PubChem (CID 89484017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).