hexacalcium;diphosphono carbonate;hydride

CH16Ca6O9P2 — CID 173199692

IUPAChexacalcium;diphosphono carbonate;hydride
SMILESO=C(OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH4O9P2.6Ca.12H/c2-1(9-11(3,4)5)10-12(6,7)8;;;;;;;;;;;;;;;;;;/h(H2,3,4,5)(H2,6,7,8);;;;;;;;;;;;;;;;;;/q;6*+2;12*-1
InChIKeyJQIQYWJGHDWMLN-UHFFFAOYSA-N
MW474.55 g/mol
LogP-1.61
Rot. Bonds2

About hexacalcium;diphosphono carbonate;hydride

hexacalcium;diphosphono carbonate;hydride (PubChem CID 173199692) has the molecular formula CH16Ca6O9P2 and a molecular weight of 474.55 g/mol. Its IUPAC name is hexacalcium;diphosphono carbonate;hydride.

Molecular Properties

Compound Namehexacalcium;diphosphono carbonate;hydride
PubChem CID173199692
Molecular FormulaCH16Ca6O9P2
Molecular Weight474.55 g/mol
Exact Mass473.80
IUPAC Namehexacalcium;diphosphono carbonate;hydride
SMILESO=C(OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH4O9P2.6Ca.12H/c2-1(9-11(3,4)5)10-12(6,7)8;;;;;;;;;;;;;;;;;;/h(H2,3,4,5)(H2,6,7,8);;;;;;;;;;;;;;;;;;/q;6*+2;12*-1
InChIKeyJQIQYWJGHDWMLN-UHFFFAOYSA-N
XLogP-1.61
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexacalcium;diphosphono carbonate;hydride 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

tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate
CID 174799176
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
phosphono phosphonooxy carbonate
CID 171781128
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
potassium;sodium;hydride;phosphono hydrogen carbonate
CID 174050740
trisodium;hydride;phosphono hydrogen carbonate;dodecahydrate
CID 175560096
sodium;hydride;phosphono carbamate
CID 173413043
calcium;hydride;hydroxy dihydrogen phosphate
CID 174606919
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234
tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid
CID 173191619
Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
CID 87130155
calcium;tetrapotassium;hydride;phosphono dihydrogen phosphate
CID 175271302

Frequently Asked Questions

What is the IUPAC name of hexacalcium;diphosphono carbonate;hydride?
The IUPAC name of hexacalcium;diphosphono carbonate;hydride (CID 173199692) is hexacalcium;diphosphono carbonate;hydride.
What is the SMILES notation for hexacalcium;diphosphono carbonate;hydride?
The canonical SMILES for hexacalcium;diphosphono carbonate;hydride is O=C(OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of hexacalcium;diphosphono carbonate;hydride?
The InChIKey is JQIQYWJGHDWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4O9P2.6Ca.12H/c2-1(9-11(3,4)5)10-12(6,7)8;;;;;;;;;;;;;;;;;;/h(H2,3,4,5)(H2,6,7,8);;;;;;;;;;;;;;;;;;/q;6*+2;12*-1.
What are the key properties of hexacalcium;diphosphono carbonate;hydride?
hexacalcium;diphosphono carbonate;hydride has a molecular weight of 474.55 g/mol, XLogP of -1.61, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexacalcium;diphosphono carbonate;hydride is sourced from PubChem (CID 173199692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).