[cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)

C96H108B12N24O24 — CID 172804962

IUPAC[cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)
SMILESN#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/18C5H5N.6CH3B2NO4/c18*1-2-4-6-5-3-1;6*4-1-2(5)8-3(6)7/h18*1-5H;6*5-7H
InChIKeyRJPWCVSFAPDHMA-UHFFFAOYSA-N
MW2111.81 g/mol
LogP4.56
Rot. Bonds12

About [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)

[cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine) (PubChem CID 172804962) has the molecular formula C96H108B12N24O24 and a molecular weight of 2111.81 g/mol. Its IUPAC name is [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine).

Molecular Properties

Compound Name[cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)
PubChem CID172804962
Molecular FormulaC96H108B12N24O24
Molecular Weight2111.81 g/mol
Exact Mass2112.91
IUPAC Name[cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)
SMILESN#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/18C5H5N.6CH3B2NO4/c18*1-2-4-6-5-3-1;6*4-1-2(5)8-3(6)7/h18*1-5H;6*5-7H
InChIKeyRJPWCVSFAPDHMA-UHFFFAOYSA-N
XLogP4.56
TPSA794.28 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds12
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002111.81
LogP ≤ 54.56
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

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Related Compounds

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pyridine
CID 67755510
1,5-diazecine
CID 53440348
pyridine
CID 160878650
arsinous acid;pyridine
CID 174645427
tetrakis(pyridine);silicic acid
CID 172745480
acetonitrile;acetyl acetate;pyridine
CID 21290486
cadmium(2+);pyridine;chloride
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pyrazine;bis(pyridine)
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pyridine;titanium
CID 87570870

Frequently Asked Questions

What is the IUPAC name of [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)?
The IUPAC name of [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine) (CID 172804962) is [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine).
What is the SMILES notation for [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)?
The canonical SMILES for [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine) is N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.N#CB(O)OB(O)O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)?
The InChIKey is RJPWCVSFAPDHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/18C5H5N.6CH3B2NO4/c18*1-2-4-6-5-3-1;6*4-1-2(5)8-3(6)7/h18*1-5H;6*5-7H.
What are the key properties of [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine)?
[cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine) has a molecular weight of 2111.81 g/mol, XLogP of 4.56, 12 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(hydroxy)boranyl]oxyboronic acid;octadecakis(pyridine) is sourced from PubChem (CID 172804962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).