dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate

C34H16F10O4 — CID 101241503

IUPACdimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2c(F)c(F)c(F)c(F)c2F)c(-c2c(F)c(F)c(F)c(F)c2F)c1-c1ccccc1
InChIInChI=1S/C34H16F10O4/c1-47-33(45)19-15(13-9-5-3-6-10-13)17(21-23(35)27(39)31(43)28(40)24(21)36)18(22-25(37)29(41)32(44)30(42)26(22)38)16(20(19)34(46)48-2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyVKTWXWSAYSQORM-UHFFFAOYSA-N
MW678.48 g/mol
LogP9.32
Rot. Bonds6

About dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate

dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate (PubChem CID 101241503) has the molecular formula C34H16F10O4 and a molecular weight of 678.48 g/mol. Its IUPAC name is dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate
PubChem CID101241503
Molecular FormulaC34H16F10O4
Molecular Weight678.48 g/mol
Exact Mass678.09
IUPAC Namedimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2c(F)c(F)c(F)c(F)c2F)c(-c2c(F)c(F)c(F)c(F)c2F)c1-c1ccccc1
InChIInChI=1S/C34H16F10O4/c1-47-33(45)19-15(13-9-5-3-6-10-13)17(21-23(35)27(39)31(43)28(40)24(21)36)18(22-25(37)29(41)32(44)30(42)26(22)38)16(20(19)34(46)48-2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyVKTWXWSAYSQORM-UHFFFAOYSA-N
XLogP9.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.48
LogP ≤ 59.32
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'}

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Related Compounds

Tetraphenylphthalic anhydride
CID 78478
1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Dimethyl 10,10'-bis(2-anthronecarboxylate)
CID 4639370
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, 1,1',2,2'-tetraethyl ester
CID 105801
Methyl 1-triphenylenecarboxylate
CID 362115
Tricyclo(8.2.2.2(4,7))hexadeca-hexaene-tetracarboxylic acid tetramethyl ester
CID 634912
AR-D45 Dimethyl 4,5-phenanthrenedicarboxylate
CID 5051696
Phthalic acid tetrahydroabietyl alcohol diester
CID 118984403
Methyl 3-fluoro-2-(naphthalene-1-carbonyl)benzoate
CID 246704
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
Dimethyl 1,8-Anthracenedicarboxylate
CID 5260121

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate (CID 101241503) is dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2c(F)c(F)c(F)c(F)c2F)c(-c2c(F)c(F)c(F)c(F)c2F)c1-c1ccccc1.
What is the InChIKey of dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate?
The InChIKey is VKTWXWSAYSQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F10O4/c1-47-33(45)19-15(13-9-5-3-6-10-13)17(21-23(35)27(39)31(43)28(40)24(21)36)18(22-25(37)29(41)32(44)30(42)26(22)38)16(20(19)34(46)48-2)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate?
dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate has a molecular weight of 678.48 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-bis(2,3,4,5,6-pentafluorophenyl)-3,6-diphenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 101241503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).