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

C37H27Br3F6S6 — CID 89484018

IUPAC3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene
SMILESCC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5sc(C(C)(C)C)cc5Br)sc4-c4ccc(Br)s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C37H27Br3F6S6/c1-33(2,3)24-10-7-19(47-24)22-13-16(30(50-22)20-8-11-26(39)48-20)28-29(36(43,44)37(45,46)35(28,41)42)17-14-23(51-31(17)21-9-12-27(40)49-21)32-18(38)15-25(52-32)34(4,5)6/h7-15H,1-6H3
InChIKeyCCGHQCOKXYFRJN-UHFFFAOYSA-N
MW1017.72 g/mol
LogP17.44
Rot. Bonds6

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

3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene (PubChem CID 89484018) has the molecular formula C37H27Br3F6S6 and a molecular weight of 1017.72 g/mol. Its IUPAC name is 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene.

Molecular Properties

Compound Name3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene
PubChem CID89484018
Molecular FormulaC37H27Br3F6S6
Molecular Weight1017.72 g/mol
Exact Mass1013.79
IUPAC Name3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene
SMILESCC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5sc(C(C)(C)C)cc5Br)sc4-c4ccc(Br)s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C37H27Br3F6S6/c1-33(2,3)24-10-7-19(47-24)22-13-16(30(50-22)20-8-11-26(39)48-20)28-29(36(43,44)37(45,46)35(28,41)42)17-14-23(51-31(17)21-9-12-27(40)49-21)32-18(38)15-25(52-32)34(4,5)6/h7-15H,1-6H3
InChIKeyCCGHQCOKXYFRJN-UHFFFAOYSA-N
XLogP17.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.72
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene with MolForge

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Related Compounds

2,5-Bis(5-bromo-3-hexylthiophen-2-yl)thieno[3,2-b]thiophene
CID 177784838
2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)thiophen-2-yl]-5-[5-[5-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 86208428
DimethylthiopheneDTE
CID 139198012
5-Bromo-2-[5-[5-(5-bromo-3-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-methylthiophene
CID 53343973
2-(5-Bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene
CID 59403681
5-Bromo-2-[5-[5-(5-bromo-3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecylthiophene
CID 68461683
Dibromo-quaterthiophene
CID 129736057
5-Bromo-2-[5-bromo-3-(5-bromothiophen-2-yl)thiophen-2-yl]-3-(5-bromothiophen-2-yl)thiophene
CID 175743139
1,2-Bis(5,5'-dimethyl-2,2'-bithiophene-4-yl)-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 12172797
2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)thiophen-2-yl]-5-[5-[5-[5-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 18506317
2-[3,3,4,4,5,5-Hexafluoro-2-[3-methyl-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene
CID 21044685
2-[3,3,4,4,5,5-Hexafluoro-2-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 21044686

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene?
The IUPAC name of 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene (CID 89484018) is 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene.
What is the SMILES notation for 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene?
The canonical SMILES for 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene is CC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5sc(C(C)(C)C)cc5Br)sc4-c4ccc(Br)s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(Br)s3)s2)s1.
What is the InChIKey of 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene?
The InChIKey is CCGHQCOKXYFRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Br3F6S6/c1-33(2,3)24-10-7-19(47-24)22-13-16(30(50-22)20-8-11-26(39)48-20)28-29(36(43,44)37(45,46)35(28,41)42)17-14-23(51-31(17)21-9-12-27(40)49-21)32-18(38)15-25(52-32)34(4,5)6/h7-15H,1-6H3.
What are the key properties of 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene?
3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene has a molecular weight of 1017.72 g/mol, XLogP of 17.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[5-(5-bromothiophen-2-yl)-4-[2-[2-(5-bromothiophen-2-yl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]-5-tert-butylthiophene is sourced from PubChem (CID 89484018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).