Basic information
- CAS
136370-89-3- Standard SMILES
O=P1(NC23CC4CC(CC(C4)C2)C3)Oc2ccccc2OCCOCCOCCOc2ccccc2O1.O=P1(NC23CC4CC(CC(C4)C2)C3)Oc2ccccc2OCCOCCOCCOc2ccccc2O1.[Ca+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]- InChIKey
AYQRLJVPSUVHGB-UHFFFAOYSA-L- Molecular formula
- C56H72CaCl2N2O22P2
- Average molar mass
- 1,298.1 g/mol
- Monoisotopic mass
- 1,296.3054922
Names & identifiers
- Preferred name
- 1-Adamantylphosphonyldibenzo-17-crown-6 calcium complex
- IUPAC
- calcium;bis(N-(1-adamantyl)-3-oxo-2,4,11,14,17,20-hexaoxa-3λ5-phosphatricyclo[19.4.0.05,10]pentacosa-1(25),5,7,9,21,23-hexaen-3-amine);diperchlorate
Names & synonyms
136370-89-3Calcium(2+), bis(6,7,9,10,12,13-hexahydro-20-tricyclo(3.3.1.1(sup 3,7))dec-1-yldibenzo(d,p)(1,3,6,9,12,15,20)hexaoxaphosphacycloheptadecin 20-oxide-O(sup 5),O(sup 8),),O(sup 11), O(sup 14))-, diperchlorateDTXSID70159771Calcium(2+), bis(6,7,9,10,12,13-hexahydro-20-tricyclo(3.3.1.1(3,7))dec-1-yldibenzo(d,p)(1,3,6,9,12,15,2)hexaoxaphosphacycloheptadecin 20-oxide-O5,O8,O11,O14)-, diperchlorateRefChem:227383DTXCID2082262Calcium perchlorate--20-[(adamantan-1-yl)amino]-6,7,9,10,12,13-hexahydro-20H-20lambda~5~-dibenzo[d,p][1,3,6,9,12,15,2]hexaoxaphosphacycloheptadecin-20-one (1/2/2)
Database identifiers
- CAS
136370-89-3- PubChem CID
- 64628
- DTXSID
DTXSID70159771
Properties
Computed structural properties
- Topological polar surface area
- 318 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 4
- Heavy atoms
- 85
- Formal charge
- 0
- Complexity
- 813
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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