bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate

C80H36F24O8 — CID 139125508

IUPACbis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate
SMILESO=C(OCc1c(F)cc(F)cc1F)c1cc(C#Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCc2c(F)cc(F)cc2F)cc1C#Cc1ccc(C(F)(F)F)cc1.O=C(OCc1c(F)cc(F)cc1F)c1cc(C#Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCc2c(F)cc(F)cc2F)cc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C40H18F12O4/c2*41-27-15-33(43)31(34(44)16-27)19-55-37(53)29-14-24(8-2-22-5-11-26(12-6-22)40(50,51)52)30(38(54)56-20-32-35(45)17-28(42)18-36(32)46)13-23(29)7-1-21-3-9-25(10-4-21)39(47,48)49/h2*3-6,9-18H,19-20H2
InChIKeyVDTNTQUHTNJNJK-UHFFFAOYSA-N
MW1581.11 g/mol
LogP20.14
Rot. Bonds12

About bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate

bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate (PubChem CID 139125508) has the molecular formula C80H36F24O8 and a molecular weight of 1581.11 g/mol. Its IUPAC name is bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate
PubChem CID139125508
Molecular FormulaC80H36F24O8
Molecular Weight1581.11 g/mol
Exact Mass1580.20
IUPAC Namebis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate
SMILESO=C(OCc1c(F)cc(F)cc1F)c1cc(C#Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCc2c(F)cc(F)cc2F)cc1C#Cc1ccc(C(F)(F)F)cc1.O=C(OCc1c(F)cc(F)cc1F)c1cc(C#Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCc2c(F)cc(F)cc2F)cc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C40H18F12O4/c2*41-27-15-33(43)31(34(44)16-27)19-55-37(53)29-14-24(8-2-22-5-11-26(12-6-22)40(50,51)52)30(38(54)56-20-32-35(45)17-28(42)18-36(32)46)13-23(29)7-1-21-3-9-25(10-4-21)39(47,48)49/h2*3-6,9-18H,19-20H2
InChIKeyVDTNTQUHTNJNJK-UHFFFAOYSA-N
XLogP20.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.11
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diisobutyl 3,9-perylenedicarboxylate
CID 75973
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
Ethyl 7-(4-(trifluoromethyl)phenyl)-2-naphthoate
CID 171990149
[1,1':2',1''-Terphenyl]-3',4'-dicarboxylic acid, 5',6'-diphenyl-, dimethyl ester
CID 635619
Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl propyl ester
CID 91727018
Terephthalic acid, di(2-fluoro-6-(trifluoromethyl)benzyl) ester
CID 91727143
Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl isobutyl ester
CID 91727144
Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl hexyl ester
CID 91727148
Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl heptyl ester
CID 91727149
Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl pentyl ester
CID 91727150
Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl octyl ester
CID 91727151

Frequently Asked Questions

What is the IUPAC name of bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate?
The IUPAC name of bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate (CID 139125508) is bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate?
The canonical SMILES for bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate is O=C(OCc1c(F)cc(F)cc1F)c1cc(C#Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCc2c(F)cc(F)cc2F)cc1C#Cc1ccc(C(F)(F)F)cc1.O=C(OCc1c(F)cc(F)cc1F)c1cc(C#Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCc2c(F)cc(F)cc2F)cc1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate?
The InChIKey is VDTNTQUHTNJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H18F12O4/c2*41-27-15-33(43)31(34(44)16-27)19-55-37(53)29-14-24(8-2-22-5-11-26(12-6-22)40(50,51)52)30(38(54)56-20-32-35(45)17-28(42)18-36(32)46)13-23(29)7-1-21-3-9-25(10-4-21)39(47,48)49/h2*3-6,9-18H,19-20H2.
What are the key properties of bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate?
bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate has a molecular weight of 1581.11 g/mol, XLogP of 20.14, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 139125508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).