3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene

C37H28Br2F6S6 — CID 89484096

IUPAC3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene
SMILESCc1cc(-c2sc(-c3sc(C)c(C)c3Br)cc2C2=C(c3cc(-c4sc(C)c(C)c4Br)sc3-c3cc(C)c(C)s3)C(F)(F)C(F)(F)C2(F)F)sc1C
InChIInChI=1S/C37H28Br2F6S6/c1-13-9-23(46-17(13)5)31-21(11-25(50-31)33-29(38)15(3)19(7)48-33)27-28(36(42,43)37(44,45)35(27,40)41)22-12-26(34-30(39)16(4)20(8)49-34)51-32(22)24-10-14(2)18(6)47-24/h9-12H,1-8H3
InChIKeySUWLCHATLLKERD-UHFFFAOYSA-N
MW938.83 g/mol
LogP16.55
Rot. Bonds6

About 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene

3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene (PubChem CID 89484096) has the molecular formula C37H28Br2F6S6 and a molecular weight of 938.83 g/mol. Its IUPAC name is 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene.

Molecular Properties

Compound Name3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene
PubChem CID89484096
Molecular FormulaC37H28Br2F6S6
Molecular Weight938.83 g/mol
Exact Mass935.88
IUPAC Name3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene
SMILESCc1cc(-c2sc(-c3sc(C)c(C)c3Br)cc2C2=C(c3cc(-c4sc(C)c(C)c4Br)sc3-c3cc(C)c(C)s3)C(F)(F)C(F)(F)C2(F)F)sc1C
InChIInChI=1S/C37H28Br2F6S6/c1-13-9-23(46-17(13)5)31-21(11-25(50-31)33-29(38)15(3)19(7)48-33)27-28(36(42,43)37(44,45)35(27,40)41)22-12-26(34-30(39)16(4)20(8)49-34)51-32(22)24-10-14(2)18(6)47-24/h9-12H,1-8H3
InChIKeySUWLCHATLLKERD-UHFFFAOYSA-N
XLogP16.55
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 ≤ 516.55
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 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene?
The IUPAC name of 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene (CID 89484096) is 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene.
What is the SMILES notation for 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene?
The canonical SMILES for 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene is Cc1cc(-c2sc(-c3sc(C)c(C)c3Br)cc2C2=C(c3cc(-c4sc(C)c(C)c4Br)sc3-c3cc(C)c(C)s3)C(F)(F)C(F)(F)C2(F)F)sc1C.
What is the InChIKey of 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene?
The InChIKey is SUWLCHATLLKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Br2F6S6/c1-13-9-23(46-17(13)5)31-21(11-25(50-31)33-29(38)15(3)19(7)48-33)27-28(36(42,43)37(44,45)35(27,40)41)22-12-26(34-30(39)16(4)20(8)49-34)51-32(22)24-10-14(2)18(6)47-24/h9-12H,1-8H3.
What are the key properties of 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene?
3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene has a molecular weight of 938.83 g/mol, XLogP of 16.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-[2-[5-(3-bromo-4,5-dimethylthiophen-2-yl)-2-(4,5-dimethylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4,5-dimethylthiophen-2-yl)thiophen-2-yl]-4,5-dimethylthiophene is sourced from PubChem (CID 89484096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).