heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)

C110H131B14F7N22O28 — CID 173365177

IUPACheptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)
SMILES[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1ccncc1
InChIInChI=1S/22C5H5N.7B2FO4/c22*1-2-4-6-5-3-1;7*3-1(4)7-2(5)6/h22*1-5H;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;7*-3/p+21
InChIKeyWRTLGPMYXVKDPV-UHFFFAOYSA-A
MW2493.74 g/mol
LogP-16.24
Rot. Bonds14

About heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)

heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium) (PubChem CID 173365177) has the molecular formula C110H131B14F7N22O28 and a molecular weight of 2493.74 g/mol. Its IUPAC name is heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium).

Molecular Properties

Compound Nameheptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)
PubChem CID173365177
Molecular FormulaC110H131B14F7N22O28
Molecular Weight2493.74 g/mol
Exact Mass2495.07
IUPAC Nameheptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)
SMILES[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1ccncc1
InChIInChI=1S/22C5H5N.7B2FO4/c22*1-2-4-6-5-3-1;7*3-1(4)7-2(5)6/h22*1-5H;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;7*-3/p+21
InChIKeyWRTLGPMYXVKDPV-UHFFFAOYSA-A
XLogP-16.24
TPSA858.70 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms181
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002493.74
LogP ≤ 5-16.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Related Compounds

niobium;oxygen(2-);pyridine;bis(pyridin-1-ium);tetrachloride
CID 139058497
pyridine
CID 67755510
1,5-diazecine
CID 53440348
pyridine
CID 160878650
fluoro(diphenoxy)borane;pyridine
CID 175132210
cobalt(2+);bis(pyridine)
CID 71357223
pyridine;titanium
CID 87570870
bis(pyridine);hydrochloride
CID 68793121
pyridine bromide
CID 19422742
iridium(3+);tris(pyridine)
CID 22020171
chromium;bis(pyridine)
CID 14201778
CID 70045472
CID 70045472

Frequently Asked Questions

What is the IUPAC name of heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)?
The IUPAC name of heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium) (CID 173365177) is heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium).
What is the SMILES notation for heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)?
The canonical SMILES for heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium) is [O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.[O-]B([O-])OB([O-])F.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1cc[nH+]cc1.c1ccncc1.
What is the InChIKey of heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)?
The InChIKey is WRTLGPMYXVKDPV-UHFFFAOYSA-A. The full InChI is InChI=1S/22C5H5N.7B2FO4/c22*1-2-4-6-5-3-1;7*3-1(4)7-2(5)6/h22*1-5H;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;7*-3/p+21.
What are the key properties of heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium)?
heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium) has a molecular weight of 2493.74 g/mol, XLogP of -16.24, 14 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(dioxidoboranyloxy(fluoro)borinate);pyridine;henicosakis(pyridin-1-ium) is sourced from PubChem (CID 173365177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).