benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene

C52H54CdN4O12 — CID 139075526

IUPACbenzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)[O-])c1.[Cd+2].c1ccc2c(c1)CNCCNCc1ccccc1OCCOc1ccccc1CNCCNCc1ccccc1OCCO2
InChIInChI=1S/C36H44N4O4.2C8H6O4.Cd/c1-5-13-33-29(9-1)25-37-17-18-38-26-30-10-3-7-15-35(30)43-23-24-44-36-16-8-4-12-32(36)28-40-20-19-39-27-31-11-2-6-14-34(31)42-22-21-41-33;2*9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-16,37-40H,17-28H2;2*1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyLKEDFZLWVVCKKQ-UHFFFAOYSA-L
MW1039.43 g/mol
LogP4.17
Rot. Bonds4

About benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene

benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene (PubChem CID 139075526) has the molecular formula C52H54CdN4O12 and a molecular weight of 1039.43 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene
PubChem CID139075526
Molecular FormulaC52H54CdN4O12
Molecular Weight1039.43 g/mol
Exact Mass1040.28
IUPAC Namebenzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)[O-])c1.[Cd+2].c1ccc2c(c1)CNCCNCc1ccccc1OCCOc1ccccc1CNCCNCc1ccccc1OCCO2
InChIInChI=1S/C36H44N4O4.2C8H6O4.Cd/c1-5-13-33-29(9-1)25-37-17-18-38-26-30-10-3-7-15-35(30)43-23-24-44-36-16-8-4-12-32(36)28-40-20-19-39-27-31-11-2-6-14-34(31)42-22-21-41-33;2*9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-16,37-40H,17-28H2;2*1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyLKEDFZLWVVCKKQ-UHFFFAOYSA-L
XLogP4.17
TPSA239.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.43
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene with MolForge

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Related Compounds

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calcium;3-carboxybenzoate;hydroxide
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sodium 3-carboxybenzoate
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2,14-dioxa-6,18-diazatricyclo[18.4.0.08,13]tetracosa-1(24),8,10,12,20,22-hexaene
CID 10592252
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CID 86647851
potassium;3-carboxybenzoate;triphenylphosphanium;hydroxide
CID 159149047
bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 160870634
bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide
CID 139200239
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
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CID 56842371
2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
CID 66821500
9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 155992279

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene?
The IUPAC name of benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene (CID 139075526) is benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene.
What is the SMILES notation for benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene?
The canonical SMILES for benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene is O=C(O)c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)[O-])c1.[Cd+2].c1ccc2c(c1)CNCCNCc1ccccc1OCCOc1ccccc1CNCCNCc1ccccc1OCCO2.
What is the InChIKey of benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene?
The InChIKey is LKEDFZLWVVCKKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4O4.2C8H6O4.Cd/c1-5-13-33-29(9-1)25-37-17-18-38-26-30-10-3-7-15-35(30)43-23-24-44-36-16-8-4-12-32(36)28-40-20-19-39-27-31-11-2-6-14-34(31)42-22-21-41-33;2*9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-16,37-40H,17-28H2;2*1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2.
What are the key properties of benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene?
benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene has a molecular weight of 1039.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene is sourced from PubChem (CID 139075526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).