2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene

C29H26F6S2 — CID 11512337

IUPAC2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
SMILESCCCCc1sc2ccccc2c1C1=C(c2c(CCCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H26F6S2/c1-3-5-13-21-23(17-11-7-9-15-19(17)36-21)25-26(28(32,33)29(34,35)27(25,30)31)24-18-12-8-10-16-20(18)37-22(24)14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyPTLBLSYULMZLAK-UHFFFAOYSA-N
MW552.65 g/mol
LogP10.63
Rot. Bonds8

About 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene

2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene (PubChem CID 11512337) has the molecular formula C29H26F6S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
PubChem CID11512337
Molecular FormulaC29H26F6S2
Molecular Weight552.65 g/mol
Exact Mass552.14
IUPAC Name2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
SMILESCCCCc1sc2ccccc2c1C1=C(c2c(CCCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H26F6S2/c1-3-5-13-21-23(17-11-7-9-15-19(17)36-21)25-26(28(32,33)29(34,35)27(25,30)31)24-18-12-8-10-16-20(18)37-22(24)14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyPTLBLSYULMZLAK-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
The IUPAC name of 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene (CID 11512337) is 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene.
What is the SMILES notation for 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
The canonical SMILES for 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene is CCCCc1sc2ccccc2c1C1=C(c2c(CCCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
The InChIKey is PTLBLSYULMZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6S2/c1-3-5-13-21-23(17-11-7-9-15-19(17)36-21)25-26(28(32,33)29(34,35)27(25,30)31)24-18-12-8-10-16-20(18)37-22(24)14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3.
What are the key properties of 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene has a molecular weight of 552.65 g/mol, XLogP of 10.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene is sourced from PubChem (CID 11512337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).