bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)

C44H36N6O8 — CID 139056813

IUPACbis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C7H6O4/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-5-1-4(7(10)11)2-6(9)3-5/h3*1-8H;2*1-3,8-9H,(H,10,11)
InChIKeyGMWQRMNIXHZKME-UHFFFAOYSA-N
MW776.81 g/mol
LogP8.02
Rot. Bonds5

About bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)

bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine) (PubChem CID 139056813) has the molecular formula C44H36N6O8 and a molecular weight of 776.81 g/mol. Its IUPAC name is bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)
PubChem CID139056813
Molecular FormulaC44H36N6O8
Molecular Weight776.81 g/mol
Exact Mass776.26
IUPAC Namebis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C7H6O4/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-5-1-4(7(10)11)2-6(9)3-5/h3*1-8H;2*1-3,8-9H,(H,10,11)
InChIKeyGMWQRMNIXHZKME-UHFFFAOYSA-N
XLogP8.02
TPSA232.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

dicopper;bis(dichloromethane);tetrakis(3,5-dihydroxybenzoate);(2S)-oxolan-2-ol;(2R)-oxolan-2-ol;tetrakis(pyridine)
CID 139041494
Orcinol:4,4-Bipyridyl
CID 139041925
Hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
CID 139041926
Tetrakis(5-methylbenzene-1,3-diol);tetrakis(4-pyridin-4-ylpyridine)
CID 139041927
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
1,3,5-Trihydroxybenzene-4,4'-Bipyridyl (2/3)
CID 139055187
Bis(1,2-di-4-pyridylethene)bis(5-hydroxylisophthalato)zirconium(II) monohydrate
CID 139067473
4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
CID 139079452
Benzene-1,3-dicarboxylic acid111,2-bis(4-pyridyl)ethene (1/1)
CID 139082351
Bis(mu-3-hydroxybenzoato)-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^-bis[(3-hydroxybenzoato-kappa^2^O,O')(isonicotinamide-kappaN^1^)cadmium] tetrahydrate
CID 139083036
Gallic acid-4,4'-trans-azo-dipyridine methanol solvate
CID 139084322
Cobalt(II) Dimer
CID 139086413

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)?
The IUPAC name of bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine) (CID 139056813) is bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine).
What is the SMILES notation for bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)?
The canonical SMILES for bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine) is O=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)?
The InChIKey is GMWQRMNIXHZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8N2.2C7H6O4/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-5-1-4(7(10)11)2-6(9)3-5/h3*1-8H;2*1-3,8-9H,(H,10,11).
What are the key properties of bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine)?
bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine) has a molecular weight of 776.81 g/mol, XLogP of 8.02, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dihydroxybenzoic acid);tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139056813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).