bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)

C44H38N8O4 — CID 139084334

IUPACbis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)
SMILESNc1cccc(C(=O)O)c1.Nc1cccc(C(=O)O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C7H7NO2/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-6-3-1-2-5(4-6)7(9)10/h3*1-8H;2*1-4H,8H2,(H,9,10)
InChIKeyRBDJOQGOAXSAHZ-UHFFFAOYSA-N
MW742.84 g/mol
LogP8.36
Rot. Bonds5

About bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)

bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine) (PubChem CID 139084334) has the molecular formula C44H38N8O4 and a molecular weight of 742.84 g/mol. Its IUPAC name is bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)
PubChem CID139084334
Molecular FormulaC44H38N8O4
Molecular Weight742.84 g/mol
Exact Mass742.30
IUPAC Namebis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)
SMILESNc1cccc(C(=O)O)c1.Nc1cccc(C(=O)O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C7H7NO2/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-6-3-1-2-5(4-6)7(9)10/h3*1-8H;2*1-4H,8H2,(H,9,10)
InChIKeyRBDJOQGOAXSAHZ-UHFFFAOYSA-N
XLogP8.36
TPSA203.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
3,5-Bis(pyridine-4-carbonylamino)benzoic acid
CID 59861562
1,1'-Bis(3,5-dicarboxyphenyl)-[4,4'-bipyridine]-1,1'-diium chloride
CID 132277721
3-[2-[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 161559126
3-[2-[(1S)-6-[N-methyl-4-(3,3,3-trifluoropropyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[N-methyl-4-(3,3,3-trifluoropropyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 161636784
3-[[2-[[2-[Bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
CID 171527506
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
3,5-Bis(pyridin-3-ylmethylamino)benzoic acid
CID 102487675
3,5-Bis(2,2'-bipyridin-4-ylethynyl)benzoic acid
CID 102584347

Frequently Asked Questions

What is the IUPAC name of bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)?
The IUPAC name of bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine) (CID 139084334) is bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine).
What is the SMILES notation for bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)?
The canonical SMILES for bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine) is Nc1cccc(C(=O)O)c1.Nc1cccc(C(=O)O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)?
The InChIKey is RBDJOQGOAXSAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8N2.2C7H7NO2/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-6-3-1-2-5(4-6)7(9)10/h3*1-8H;2*1-4H,8H2,(H,9,10).
What are the key properties of bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine)?
bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine) has a molecular weight of 742.84 g/mol, XLogP of 8.36, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminobenzoic acid);tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139084334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).