bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate

C38H16F10O4 — CID 139043962

IUPACbis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cc(C#Cc2ccccc2)c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1C#Cc1ccccc1
InChIInChI=1S/C38H16F10O4/c39-27-25(28(40)32(44)35(47)31(27)43)17-51-37(49)23-16-22(14-12-20-9-5-2-6-10-20)24(15-21(23)13-11-19-7-3-1-4-8-19)38(50)52-18-26-29(41)33(45)36(48)34(46)30(26)42/h1-10,15-16H,17-18H2
InChIKeyVLWAGQOWJUPTBN-UHFFFAOYSA-N
MW726.52 g/mol
LogP8.59
Rot. Bonds6

About bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate

bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate (PubChem CID 139043962) has the molecular formula C38H16F10O4 and a molecular weight of 726.52 g/mol. Its IUPAC name is bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
PubChem CID139043962
Molecular FormulaC38H16F10O4
Molecular Weight726.52 g/mol
Exact Mass726.09
IUPAC Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cc(C#Cc2ccccc2)c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1C#Cc1ccccc1
InChIInChI=1S/C38H16F10O4/c39-27-25(28(40)32(44)35(47)31(27)43)17-51-37(49)23-16-22(14-12-20-9-5-2-6-10-20)24(15-21(23)13-11-19-7-3-1-4-8-19)38(50)52-18-26-29(41)33(45)36(48)34(46)30(26)42/h1-10,15-16H,17-18H2
InChIKeyVLWAGQOWJUPTBN-UHFFFAOYSA-N
XLogP8.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.52
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tetraphenylphthalic anhydride
CID 78478
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
Dimethyl 10,10'-bis(2-anthronecarboxylate)
CID 4639370
Ethyl 6-[2-(2,6,6-trimethylcyclohex-1-enyl)ethynyl]-2-naphthoate
CID 15297948
2-Naphthalenecarboxylic acid, phenylmethyl ester
CID 6452844
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
ethyl (6E)-5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
CID 5703369
2-Naphthoic anhydride
CID 350400
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
9-Anthracenylmethyl 2,4,6-trimethylbenzoate
CID 4402040
Phenanthrenes
CID 168339423

Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate?
The IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate (CID 139043962) is bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate?
The canonical SMILES for bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate is O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cc(C#Cc2ccccc2)c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1C#Cc1ccccc1.
What is the InChIKey of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate?
The InChIKey is VLWAGQOWJUPTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16F10O4/c39-27-25(28(40)32(44)35(47)31(27)43)17-51-37(49)23-16-22(14-12-20-9-5-2-6-10-20)24(15-21(23)13-11-19-7-3-1-4-8-19)38(50)52-18-26-29(41)33(45)36(48)34(46)30(26)42/h1-10,15-16H,17-18H2.
What are the key properties of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate?
bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate has a molecular weight of 726.52 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 139043962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).