bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid

C49H36N4O8 — CID 139194371

IUPACbis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C29H20O8.2C10H8N2/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37);2*1-8H
InChIKeyVEBSZASMKMVWTQ-UHFFFAOYSA-N
MW808.85 g/mol
LogP9.15
Rot. Bonds10

About bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid

bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid (PubChem CID 139194371) has the molecular formula C49H36N4O8 and a molecular weight of 808.85 g/mol. Its IUPAC name is bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Namebis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid
PubChem CID139194371
Molecular FormulaC49H36N4O8
Molecular Weight808.85 g/mol
Exact Mass808.25
IUPAC Namebis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C29H20O8.2C10H8N2/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37);2*1-8H
InChIKeyVEBSZASMKMVWTQ-UHFFFAOYSA-N
XLogP9.15
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid (CID 139194371) is bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid is O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid?
The InChIKey is VEBSZASMKMVWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O8.2C10H8N2/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37);2*1-8H.
What are the key properties of bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid?
bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid has a molecular weight of 808.85 g/mol, XLogP of 9.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pyridin-4-ylpyridine);4-[tris(4-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 139194371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).