bis(4-aminobenzoic acid);bis(4-phenylpyridine)

C36H32N4O4 — CID 139196910

IUPACbis(4-aminobenzoic acid);bis(4-phenylpyridine)
SMILESNc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/2C11H9N.2C7H7NO2/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*8-6-3-1-5(2-4-6)7(9)10/h2*1-9H;2*1-4H,8H2,(H,9,10)
InChIKeyCMAJGWYZYMCWNU-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.43
Rot. Bonds4

About bis(4-aminobenzoic acid);bis(4-phenylpyridine)

bis(4-aminobenzoic acid);bis(4-phenylpyridine) (PubChem CID 139196910) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is bis(4-aminobenzoic acid);bis(4-phenylpyridine).

Molecular Properties

Compound Namebis(4-aminobenzoic acid);bis(4-phenylpyridine)
PubChem CID139196910
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Namebis(4-aminobenzoic acid);bis(4-phenylpyridine)
SMILESNc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/2C11H9N.2C7H7NO2/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*8-6-3-1-5(2-4-6)7(9)10/h2*1-9H;2*1-4H,8H2,(H,9,10)
InChIKeyCMAJGWYZYMCWNU-UHFFFAOYSA-N
XLogP7.43
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoic acid);bis(4-phenylpyridine)?
The IUPAC name of bis(4-aminobenzoic acid);bis(4-phenylpyridine) (CID 139196910) is bis(4-aminobenzoic acid);bis(4-phenylpyridine).
What is the SMILES notation for bis(4-aminobenzoic acid);bis(4-phenylpyridine)?
The canonical SMILES for bis(4-aminobenzoic acid);bis(4-phenylpyridine) is Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.
What is the InChIKey of bis(4-aminobenzoic acid);bis(4-phenylpyridine)?
The InChIKey is CMAJGWYZYMCWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N.2C7H7NO2/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*8-6-3-1-5(2-4-6)7(9)10/h2*1-9H;2*1-4H,8H2,(H,9,10).
What are the key properties of bis(4-aminobenzoic acid);bis(4-phenylpyridine)?
bis(4-aminobenzoic acid);bis(4-phenylpyridine) has a molecular weight of 584.68 g/mol, XLogP of 7.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoic acid);bis(4-phenylpyridine) is sourced from PubChem (CID 139196910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).