nonacalcium;pentalithium;heptaborate;difluoride

B7Ca9F2Li5O21 — CID 139139491

IUPACnonacalcium;pentalithium;heptaborate;difluoride
SMILES[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[F-].[F-].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/7BO3.9Ca.2FH.5Li/c7*2-1(3)4;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;2*1H;;;;;/q7*-3;9*+2;;;5*+1/p-2
InChIKeyPDHTVNYYCWOFIG-UHFFFAOYSA-L
MW845.07 g/mol
LogP-52.03
Rot. Bonds

About nonacalcium;pentalithium;heptaborate;difluoride

nonacalcium;pentalithium;heptaborate;difluoride (PubChem CID 139139491) has the molecular formula B7Ca9F2Li5O21 and a molecular weight of 845.07 g/mol. Its IUPAC name is nonacalcium;pentalithium;heptaborate;difluoride.

Molecular Properties

Compound Namenonacalcium;pentalithium;heptaborate;difluoride
PubChem CID139139491
Molecular FormulaB7Ca9F2Li5O21
Molecular Weight845.07 g/mol
Exact Mass845.70
IUPAC Namenonacalcium;pentalithium;heptaborate;difluoride
SMILES[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[F-].[F-].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/7BO3.9Ca.2FH.5Li/c7*2-1(3)4;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;2*1H;;;;;/q7*-3;9*+2;;;5*+1/p-2
InChIKeyPDHTVNYYCWOFIG-UHFFFAOYSA-L
XLogP-52.03
TPSA484.26 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.07
LogP ≤ 5-52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

calcium;lithium;borate
CID 139040925
lithium;hydron;borate
CID 173006670
lithium;nickel(2+);borate
CID 174688096
calcium;lanthanum(3+);borate;hydrate
CID 172832291
lithium;strontium;terbium(3+);diborate
CID 174824289
dilithium;sodium;yttrium(3+);diborate
CID 175358271
trisulfanium;borate
CID 22561123
tetraborate;pentahydrate
CID 18463322
dibismuth diborate
CID 159089298
dialuminum diborate
CID 22359065
tetrakis(ytterbium(3+));tetraborate
CID 158376786
hexamagnesium;tetraborate
CID 19981642

Frequently Asked Questions

What is the IUPAC name of nonacalcium;pentalithium;heptaborate;difluoride?
The IUPAC name of nonacalcium;pentalithium;heptaborate;difluoride (CID 139139491) is nonacalcium;pentalithium;heptaborate;difluoride.
What is the SMILES notation for nonacalcium;pentalithium;heptaborate;difluoride?
The canonical SMILES for nonacalcium;pentalithium;heptaborate;difluoride is [Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[F-].[F-].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of nonacalcium;pentalithium;heptaborate;difluoride?
The InChIKey is PDHTVNYYCWOFIG-UHFFFAOYSA-L. The full InChI is InChI=1S/7BO3.9Ca.2FH.5Li/c7*2-1(3)4;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;2*1H;;;;;/q7*-3;9*+2;;;5*+1/p-2.
What are the key properties of nonacalcium;pentalithium;heptaborate;difluoride?
nonacalcium;pentalithium;heptaborate;difluoride has a molecular weight of 845.07 g/mol, XLogP of -52.03, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for nonacalcium;pentalithium;heptaborate;difluoride is sourced from PubChem (CID 139139491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).