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

C31H16Br2F6S6 — CID 89483973

IUPAC5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene
SMILESCc1ccc(-c2sc(-c3ccc(Br)s3)cc2C2=C(c3cc(-c4ccc(Br)s4)sc3-c3ccc(C)s3)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C31H16Br2F6S6/c1-13-3-5-19(40-13)27-15(11-21(44-27)17-7-9-23(32)42-17)25-26(30(36,37)31(38,39)29(25,34)35)16-12-22(18-8-10-24(33)43-18)45-28(16)20-6-4-14(2)41-20/h3-12H,1-2H3
InChIKeyZAEKCSFMDUDYAD-UHFFFAOYSA-N
MW854.67 g/mol
LogP14.70
Rot. Bonds6

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

5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene (PubChem CID 89483973) has the molecular formula C31H16Br2F6S6 and a molecular weight of 854.67 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene
PubChem CID89483973
Molecular FormulaC31H16Br2F6S6
Molecular Weight854.67 g/mol
Exact Mass851.78
IUPAC Name5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene
SMILESCc1ccc(-c2sc(-c3ccc(Br)s3)cc2C2=C(c3cc(-c4ccc(Br)s4)sc3-c3ccc(C)s3)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C31H16Br2F6S6/c1-13-3-5-19(40-13)27-15(11-21(44-27)17-7-9-23(32)42-17)25-26(30(36,37)31(38,39)29(25,34)35)16-12-22(18-8-10-24(33)43-18)45-28(16)20-6-4-14(2)41-20/h3-12H,1-2H3
InChIKeyZAEKCSFMDUDYAD-UHFFFAOYSA-N
XLogP14.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.67
LogP ≤ 514.70
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 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene (CID 89483973) is 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene is Cc1ccc(-c2sc(-c3ccc(Br)s3)cc2C2=C(c3cc(-c4ccc(Br)s4)sc3-c3ccc(C)s3)C(F)(F)C(F)(F)C2(F)F)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene?
The InChIKey is ZAEKCSFMDUDYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16Br2F6S6/c1-13-3-5-19(40-13)27-15(11-21(44-27)17-7-9-23(32)42-17)25-26(30(36,37)31(38,39)29(25,34)35)16-12-22(18-8-10-24(33)43-18)45-28(16)20-6-4-14(2)41-20/h3-12H,1-2H3.
What are the key properties of 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene?
5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene has a molecular weight of 854.67 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-3-[2-[5-(5-bromothiophen-2-yl)-2-(5-methylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 89483973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).