bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

C42H30N2O10 — CID 139078033

IUPACbis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1ccc(C(=O)c2ccccc2C(=O)O)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/2C15H10O5.C12H10N2/c2*16-13(9-5-7-10(8-6-9)14(17)18)11-3-1-2-4-12(11)15(19)20;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*1-8H,(H,17,18)(H,19,20);1-10H/b;;2-1+
InChIKeyMEHNSSMCYAEKED-WXXKFALUSA-N
MW722.71 g/mol
LogP3.44
Rot. Bonds10

About bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (PubChem CID 139078033) has the molecular formula C42H30N2O10 and a molecular weight of 722.71 g/mol. Its IUPAC name is bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
PubChem CID139078033
Molecular FormulaC42H30N2O10
Molecular Weight722.71 g/mol
Exact Mass722.19
IUPAC Namebis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1ccc(C(=O)c2ccccc2C(=O)O)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/2C15H10O5.C12H10N2/c2*16-13(9-5-7-10(8-6-9)14(17)18)11-3-1-2-4-12(11)15(19)20;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*1-8H,(H,17,18)(H,19,20);1-10H/b;;2-1+
InChIKeyMEHNSSMCYAEKED-WXXKFALUSA-N
XLogP3.44
TPSA217.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.71
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid
CID 44372376
2'-[(Pyridin-3-ylmethyl)carbamoyl]biphenyl-2-carboxylic acid
CID 759757
Cobalt(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048880
Manganese(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048886
Nickel(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048887
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
4-[1-(4-Carboxyphenethyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-pyrrole
CID 23112077
4-[4-[3-(2-Fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
CID 66669098

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The IUPAC name of bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (CID 139078033) is bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.
What is the SMILES notation for bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The canonical SMILES for bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1ccc(C(=O)c2ccccc2C(=O)O)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The InChIKey is MEHNSSMCYAEKED-WXXKFALUSA-N. The full InChI is InChI=1S/2C15H10O5.C12H10N2/c2*16-13(9-5-7-10(8-6-9)14(17)18)11-3-1-2-4-12(11)15(19)20;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*1-8H,(H,17,18)(H,19,20);1-10H/b;;2-1+.
What are the key properties of bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium has a molecular weight of 722.71 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-carboxybenzoyl)benzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).