calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)

C28H72B4CaN2O10 — CID 139140636

IUPACcalcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)
SMILESC1CCOC1.C1CCOC1.C1COCCOCCOCCO1.C1COCCOCCOCCO1.[BH3-][N+]([BH3-])(C)C.[BH3-][N+]([BH3-])(C)C.[Ca+2]
InChIInChI=1S/2C8H16O4.2C4H8O.2C2H12B2N.Ca/c2*1-2-10-5-6-12-8-7-11-4-3-9-1;2*1-2-4-5-3-1;2*1-5(2,3)4;/h2*1-8H2;2*1-4H2;2*1-4H3;/q;;;;2*-1;+2
InChIKeyBJTFPOPVEAMHDP-UHFFFAOYSA-N
MW680.21 g/mol
LogP-3.41
Rot. Bonds

About calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)

calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane) (PubChem CID 139140636) has the molecular formula C28H72B4CaN2O10 and a molecular weight of 680.21 g/mol. Its IUPAC name is calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane).

Molecular Properties

Compound Namecalcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)
PubChem CID139140636
Molecular FormulaC28H72B4CaN2O10
Molecular Weight680.21 g/mol
Exact Mass680.52
IUPAC Namecalcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)
SMILESC1CCOC1.C1CCOC1.C1COCCOCCOCCO1.C1COCCOCCOCCO1.[BH3-][N+]([BH3-])(C)C.[BH3-][N+]([BH3-])(C)C.[Ca+2]
InChIInChI=1S/2C8H16O4.2C4H8O.2C2H12B2N.Ca/c2*1-2-10-5-6-12-8-7-11-4-3-9-1;2*1-2-4-5-3-1;2*1-5(2,3)4;/h2*1-8H2;2*1-4H2;2*1-4H3;/q;;;;2*-1;+2
InChIKeyBJTFPOPVEAMHDP-UHFFFAOYSA-N
XLogP-3.41
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.21
LogP ≤ 5-3.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,4,7-trioxacyclotridecane
CID 118017817
potassium;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane
CID 5232581
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
lithium;hydride;oxolane;sulfane
CID 173241375
diazanium;borane;boranylboranuide;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);oxolane
CID 139135638
sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane
CID 139124520
acetonitrile;dioxane;oxolane
CID 22901643
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
cyclohexane;oxane
CID 20574508
1,5,10,14-tetraoxacyclooctadecane
CID 57048709

Frequently Asked Questions

What is the IUPAC name of calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)?
The IUPAC name of calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane) (CID 139140636) is calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane).
What is the SMILES notation for calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)?
The canonical SMILES for calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane) is C1CCOC1.C1CCOC1.C1COCCOCCOCCO1.C1COCCOCCOCCO1.[BH3-][N+]([BH3-])(C)C.[BH3-][N+]([BH3-])(C)C.[Ca+2].
What is the InChIKey of calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)?
The InChIKey is BJTFPOPVEAMHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O4.2C4H8O.2C2H12B2N.Ca/c2*1-2-10-5-6-12-8-7-11-4-3-9-1;2*1-2-4-5-3-1;2*1-5(2,3)4;/h2*1-8H2;2*1-4H2;2*1-4H3;/q;;;;2*-1;+2.
What are the key properties of calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane)?
calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane) has a molecular weight of 680.21 g/mol, XLogP of -3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis([boranuidyl(dimethyl)azaniumyl]boranuide);oxolane;bis(1,4,7,10-tetraoxacyclododecane) is sourced from PubChem (CID 139140636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).