dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate

C66H38Ca2O27 — CID 170844716

IUPACdicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
SMILESO=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O.O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O.[Ca+2].[Ca+2]
InChIInChI=1S/3C22H14O9.2Ca/c3*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;/h3*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;/q;;;2*+2/p-4
InChIKeyPRIJHICJBXUUAK-UHFFFAOYSA-J
MW1343.16 g/mol
LogP2.64
Rot. Bonds15

About dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate

dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate (PubChem CID 170844716) has the molecular formula C66H38Ca2O27 and a molecular weight of 1343.16 g/mol. Its IUPAC name is dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate.

Molecular Properties

Compound Namedicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
PubChem CID170844716
Molecular FormulaC66H38Ca2O27
Molecular Weight1343.16 g/mol
Exact Mass1342.09
IUPAC Namedicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
SMILESO=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O.O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O.[Ca+2].[Ca+2]
InChIInChI=1S/3C22H14O9.2Ca/c3*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;/h3*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;/q;;;2*+2/p-4
InChIKeyPRIJHICJBXUUAK-UHFFFAOYSA-J
XLogP2.64
TPSA519.61 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.16
LogP ≤ 52.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate with MolForge

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Related Compounds

5-[(Z)-(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 5466815
5-(3-carboxy-4-hydroxyphenyl)-2-hydroxybenzoic acid;5-[4-(3-carboxy-4-hydroxyphenyl)phenyl]-2-hydroxybenzoic acid;5-[4-(3-carboxylato-4-oxidophenyl)phenyl]-2-oxidobenzoate;4,6-dihydroxybenzene-1,3-dicarboxylic acid;2,5-dihydroxyterephthalic acid;4,6-dioxidobenzene-1,3-dicarboxylate;2,5-dioxidoterephthalate
CID 160703833
5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 135484866
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
sodium 2,4-dicarboxyphenolate
CID 159837316
4,6-dioxidobenzene-1,3-dicarboxylate
CID 140752440
2-hydroxybenzoic acid;mercury(2+);2-oxidobenzoate;tetrahydrate
CID 170842631
5-[1-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 90286784
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate
CID 163544120
disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 131675765
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492

Frequently Asked Questions

What is the IUPAC name of dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate?
The IUPAC name of dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate (CID 170844716) is dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate.
What is the SMILES notation for dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate?
The canonical SMILES for dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate is O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O.O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate?
The InChIKey is PRIJHICJBXUUAK-UHFFFAOYSA-J. The full InChI is InChI=1S/3C22H14O9.2Ca/c3*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;/h3*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;/q;;;2*+2/p-4.
What are the key properties of dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate?
dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate has a molecular weight of 1343.16 g/mol, XLogP of 2.64, 15 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate is sourced from PubChem (CID 170844716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).