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

C29H10Br4F6S6 — CID 89484026

IUPAC3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene
SMILESFC1(F)C(c2cc(-c3ccc(Br)s3)sc2-c2ccc(Br)s2)=C(c2cc(-c3ccc(Br)s3)sc2-c2ccc(Br)s2)C(F)(F)C1(F)F
InChIInChI=1S/C29H10Br4F6S6/c30-19-5-1-13(40-19)17-9-11(25(44-17)15-3-7-21(32)42-15)23-24(28(36,37)29(38,39)27(23,34)35)12-10-18(14-2-6-20(31)41-14)45-26(12)16-4-8-22(33)43-16/h1-10H
InChIKeyDTOZDWVNJXAZDM-UHFFFAOYSA-N
MW984.40 g/mol
LogP15.60
Rot. Bonds6

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

3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene (PubChem CID 89484026) has the molecular formula C29H10Br4F6S6 and a molecular weight of 984.40 g/mol. Its IUPAC name is 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene
PubChem CID89484026
Molecular FormulaC29H10Br4F6S6
Molecular Weight984.40 g/mol
Exact Mass979.57
IUPAC Name3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene
SMILESFC1(F)C(c2cc(-c3ccc(Br)s3)sc2-c2ccc(Br)s2)=C(c2cc(-c3ccc(Br)s3)sc2-c2ccc(Br)s2)C(F)(F)C1(F)F
InChIInChI=1S/C29H10Br4F6S6/c30-19-5-1-13(40-19)17-9-11(25(44-17)15-3-7-21(32)42-15)23-24(28(36,37)29(38,39)27(23,34)35)12-10-18(14-2-6-20(31)41-14)45-26(12)16-4-8-22(33)43-16/h1-10H
InChIKeyDTOZDWVNJXAZDM-UHFFFAOYSA-N
XLogP15.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.40
LogP ≤ 515.60
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-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene?
The IUPAC name of 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene (CID 89484026) is 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene.
What is the SMILES notation for 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene?
The canonical SMILES for 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene is FC1(F)C(c2cc(-c3ccc(Br)s3)sc2-c2ccc(Br)s2)=C(c2cc(-c3ccc(Br)s3)sc2-c2ccc(Br)s2)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene?
The InChIKey is DTOZDWVNJXAZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H10Br4F6S6/c30-19-5-1-13(40-19)17-9-11(25(44-17)15-3-7-21(32)42-15)23-24(28(36,37)29(38,39)27(23,34)35)12-10-18(14-2-6-20(31)41-14)45-26(12)16-4-8-22(33)43-16/h1-10H.
What are the key properties of 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene?
3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene has a molecular weight of 984.40 g/mol, XLogP of 15.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-bis(5-bromothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-bromothiophen-2-yl)thiophene is sourced from PubChem (CID 89484026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).