1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)

C78H58F20O9S — CID 90938671

IUPAC1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)
SMILESC=Cc1ccc(C(c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(C(c4ccc(O/C(F)=C/Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(-c%10ccc(OC)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1.CC(F)(F)F.CC(F)(F)F.CF
InChIInChI=1S/C73H49F13O9S.2C2H3F3.CH3F/c1-3-45-4-6-50(7-5-45)66(68(75,76)77)52-18-32-61(33-19-52)94-72(85)70(81,82)71(83,84)73(72,86)95-62-34-20-53(21-35-62)67(69(78,79)80)51-16-30-60(31-17-51)93-65(74)44-90-55-24-10-47(11-25-55)49-14-28-57(29-15-49)92-59-38-42-64(43-39-59)96(87,88)63-40-36-58(37-41-63)91-56-26-12-48(13-27-56)46-8-22-54(89-2)23-9-46;2*1-2(3,4)5;1-2/h3-44,66-67H,1H2,2H3;2*1H3;1H3/b65-44+;;;
InChIKeyXMJXQRTVLIDSOV-NQFITGNKSA-N
MW1551.34 g/mol
LogP24.50
Rot. Bonds22

About 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)

1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane) (PubChem CID 90938671) has the molecular formula C78H58F20O9S and a molecular weight of 1551.34 g/mol. Its IUPAC name is 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane).

Molecular Properties

Compound Name1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)
PubChem CID90938671
Molecular FormulaC78H58F20O9S
Molecular Weight1551.34 g/mol
Exact Mass1550.35
IUPAC Name1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)
SMILESC=Cc1ccc(C(c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(C(c4ccc(O/C(F)=C/Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(-c%10ccc(OC)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1.CC(F)(F)F.CC(F)(F)F.CF
InChIInChI=1S/C73H49F13O9S.2C2H3F3.CH3F/c1-3-45-4-6-50(7-5-45)66(68(75,76)77)52-18-32-61(33-19-52)94-72(85)70(81,82)71(83,84)73(72,86)95-62-34-20-53(21-35-62)67(69(78,79)80)51-16-30-60(31-17-51)93-65(74)44-90-55-24-10-47(11-25-55)49-14-28-57(29-15-49)92-59-38-42-64(43-39-59)96(87,88)63-40-36-58(37-41-63)91-56-26-12-48(13-27-56)46-8-22-54(89-2)23-9-46;2*1-2(3,4)5;1-2/h3-44,66-67H,1H2,2H3;2*1H3;1H3/b65-44+;;;
InChIKeyXMJXQRTVLIDSOV-NQFITGNKSA-N
XLogP24.50
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001551.34
LogP ≤ 524.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane) (CID 90938671) is 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane) is C=Cc1ccc(C(c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(C(c4ccc(O/C(F)=C/Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(-c%10ccc(OC)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1.CC(F)(F)F.CC(F)(F)F.CF.
What is the InChIKey of 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)?
The InChIKey is XMJXQRTVLIDSOV-NQFITGNKSA-N. The full InChI is InChI=1S/C73H49F13O9S.2C2H3F3.CH3F/c1-3-45-4-6-50(7-5-45)66(68(75,76)77)52-18-32-61(33-19-52)94-72(85)70(81,82)71(83,84)73(72,86)95-62-34-20-53(21-35-62)67(69(78,79)80)51-16-30-60(31-17-51)93-65(74)44-90-55-24-10-47(11-25-55)49-14-28-57(29-15-49)92-59-38-42-64(43-39-59)96(87,88)63-40-36-58(37-41-63)91-56-26-12-48(13-27-56)46-8-22-54(89-2)23-9-46;2*1-2(3,4)5;1-2/h3-44,66-67H,1H2,2H3;2*1H3;1H3/b65-44+;;;.
What are the key properties of 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane)?
1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane) has a molecular weight of 1551.34 g/mol, XLogP of 24.50, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[2,2,2-trifluoro-1-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[2,2,2-trifluoro-1-[4-[(Z)-1-fluoro-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]ethenoxy]phenyl]ethyl]phenoxy]cyclobutyl]oxyphenyl]ethyl]benzene;fluoromethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 90938671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).