2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone

C48H40F14O2S4 — CID 91517114

IUPAC2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccc(-c4cc(CCCCCCCC)c(C(F)(F)C(=O)c5c(F)c(F)c(F)c(F)c5F)s4)s3)s2)sc1C(F)(F)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C48H40F14O2S4/c1-3-5-7-9-11-13-15-23-21-29(67-45(23)47(59,60)43(63)31-33(49)37(53)41(57)38(54)34(31)50)27-19-17-25(65-27)26-18-20-28(66-26)30-22-24(16-14-12-10-8-6-4-2)46(68-30)48(61,62)44(64)32-35(51)39(55)42(58)40(56)36(32)52/h17-22H,3-16H2,1-2H3
InChIKeyQWIPNJKUCMQKNL-UHFFFAOYSA-N
MW1043.09 g/mol
LogP18.08
Rot. Bonds23

About 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone

2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone (PubChem CID 91517114) has the molecular formula C48H40F14O2S4 and a molecular weight of 1043.09 g/mol. Its IUPAC name is 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone.

Molecular Properties

Compound Name2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
PubChem CID91517114
Molecular FormulaC48H40F14O2S4
Molecular Weight1043.09 g/mol
Exact Mass1042.17
IUPAC Name2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccc(-c4cc(CCCCCCCC)c(C(F)(F)C(=O)c5c(F)c(F)c(F)c(F)c5F)s4)s3)s2)sc1C(F)(F)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C48H40F14O2S4/c1-3-5-7-9-11-13-15-23-21-29(67-45(23)47(59,60)43(63)31-33(49)37(53)41(57)38(54)34(31)50)27-19-17-25(65-27)26-18-20-28(66-26)30-22-24(16-14-12-10-8-6-4-2)46(68-30)48(61,62)44(64)32-35(51)39(55)42(58)40(56)36(32)52/h17-22H,3-16H2,1-2H3
InChIKeyQWIPNJKUCMQKNL-UHFFFAOYSA-N
XLogP18.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.09
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The IUPAC name of 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone (CID 91517114) is 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone.
What is the SMILES notation for 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The canonical SMILES for 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone is CCCCCCCCc1cc(-c2ccc(-c3ccc(-c4cc(CCCCCCCC)c(C(F)(F)C(=O)c5c(F)c(F)c(F)c(F)c5F)s4)s3)s2)sc1C(F)(F)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The InChIKey is QWIPNJKUCMQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F14O2S4/c1-3-5-7-9-11-13-15-23-21-29(67-45(23)47(59,60)43(63)31-33(49)37(53)41(57)38(54)34(31)50)27-19-17-25(65-27)26-18-20-28(66-26)30-22-24(16-14-12-10-8-6-4-2)46(68-30)48(61,62)44(64)32-35(51)39(55)42(58)40(56)36(32)52/h17-22H,3-16H2,1-2H3.
What are the key properties of 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone has a molecular weight of 1043.09 g/mol, XLogP of 18.08, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[5-[5-[1,1-difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone is sourced from PubChem (CID 91517114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).