bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine

C42H38N8O16 — CID 139147370

About bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine

bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139147370) has the molecular formula C42H38N8O16 and a molecular weight of 910.81 g/mol. Its IUPAC name is bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

• Compound Name: bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine
• PubChem CID: 139147370
• Molecular Formula: C42H38N8O16
• Molecular Weight: 910.81 g/mol
• Exact Mass: 910.24
• IUPAC Name: bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine
• SMILES: CN(C)c1ccc(C(=O)O)cc1.CN(C)c1ccc(C(=O)O)cc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/C10H8N2.2C9H11NO2.2C7H4N2O6/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-10(2)8-5-3-7(4-6-8)9(11)12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H;2*3-6H,1-2H3,(H,11,12);2*1-3H,(H,10,11)
• InChIKey: CYPTWQHAHBDIEA-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 354.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.81
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine?

The IUPAC name of bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine (CID 139147370) is bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine.

What is the SMILES notation for bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine?

The canonical SMILES for bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine is CN(C)c1ccc(C(=O)O)cc1.CN(C)c1ccc(C(=O)O)cc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1cc(-c2ccncc2)ccn1.

What is the InChIKey of bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine?

The InChIKey is CYPTWQHAHBDIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C9H11NO2.2C7H4N2O6/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-10(2)8-5-3-7(4-6-8)9(11)12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H;2*3-6H,1-2H3,(H,11,12);2*1-3H,(H,10,11).

What are the key properties of bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine?

bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 910.81 g/mol, XLogP of 7.45, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(dimethylamino)benzoic acid);bis(3,5-dinitrobenzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139147370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).