tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)

C46H44N12O12 — CID 139084322

IUPACtris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)
SMILESCO.CO.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.c1cc(/N=N/c2ccncc2)ccn1.c1cc(/N=N/c2ccncc2)ccn1.c1cc(/N=N/c2ccncc2)ccn1
InChIInChI=1S/3C10H8N4.2C7H6O5.2CH4O/c3*1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;2*8-4-1-3(7(11)12)2-5(9)6(4)10;2*1-2/h3*1-8H;2*1-2,8-10H,(H,11,12);2*2H,1H3/b3*14-13+;;;;
InChIKeyAYOHVGNTAZEOSO-MYTQACNMSA-N
MW956.93 g/mol
LogP8.90
Rot. Bonds8

About tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)

tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid) (PubChem CID 139084322) has the molecular formula C46H44N12O12 and a molecular weight of 956.93 g/mol. Its IUPAC name is tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid).

Molecular Properties

Compound Nametris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)
PubChem CID139084322
Molecular FormulaC46H44N12O12
Molecular Weight956.93 g/mol
Exact Mass956.32
IUPAC Nametris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)
SMILESCO.CO.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.c1cc(/N=N/c2ccncc2)ccn1.c1cc(/N=N/c2ccncc2)ccn1.c1cc(/N=N/c2ccncc2)ccn1
InChIInChI=1S/3C10H8N4.2C7H6O5.2CH4O/c3*1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;2*8-4-1-3(7(11)12)2-5(9)6(4)10;2*1-2/h3*1-8H;2*1-2,8-10H,(H,11,12);2*2H,1H3/b3*14-13+;;;;
InChIKeyAYOHVGNTAZEOSO-MYTQACNMSA-N
XLogP8.90
TPSA387.94 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.93
LogP ≤ 58.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid) with MolForge

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

Launch Full Analysis

Related Compounds

3,5-Dihydroxybenzoic acid-4,4'-bipyridine (2/3)
CID 139056813
4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
CID 139079452
1:1 Co-crystal of 4HBA + BPEE
CID 139144828
4,4'-Bipyridyl:4-hydroxybenzoicacid form 3
CID 139181797
1,2-Bis(4-pyridyl)ethane-3,4-dihydroxybenzoic acid complex
CID 168346096
bis(2,3-dihydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
CID 168346098
1,2-Bis(4-pyridyl)ethene-3,4-dihydroxybenzoic acid complex
CID 168346101
Tris(pyridin-1-ium);tris(3,4,5-trihydroxybenzoic acid);trichloride;hydrate
CID 168346110

Frequently Asked Questions

What is the IUPAC name of tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)?
The IUPAC name of tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid) (CID 139084322) is tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid).
What is the SMILES notation for tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)?
The canonical SMILES for tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid) is CO.CO.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.c1cc(/N=N/c2ccncc2)ccn1.c1cc(/N=N/c2ccncc2)ccn1.c1cc(/N=N/c2ccncc2)ccn1.
What is the InChIKey of tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)?
The InChIKey is AYOHVGNTAZEOSO-MYTQACNMSA-N. The full InChI is InChI=1S/3C10H8N4.2C7H6O5.2CH4O/c3*1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;2*8-4-1-3(7(11)12)2-5(9)6(4)10;2*1-2/h3*1-8H;2*1-2,8-10H,(H,11,12);2*2H,1H3/b3*14-13+;;;;.
What are the key properties of tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid)?
tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid) has a molecular weight of 956.93 g/mol, XLogP of 8.90, 8 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dipyridin-4-yldiazene);methanol;bis(3,4,5-trihydroxybenzoic acid) is sourced from PubChem (CID 139084322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).