tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)

C128H224Ca4N8O16 — CID 139108765

IUPACtetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)
SMILESCC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/8C12H18N.8C4H10O2.4Ca/c8*1-8(2)10-6-5-7-11(9(3)4)12(10)13;8*1-5-3-4-6-2;;;;/h8*5-9,13H,1-4H3;8*3-4H2,1-2H3;;;;/q8*-1;;;;;;;;;4*+2
InChIKeyXWUZSUUUTZOVTL-UHFFFAOYSA-N
MW2291.55 g/mol
LogP37.65
Rot. Bonds40

About tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)

tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide) (PubChem CID 139108765) has the molecular formula C128H224Ca4N8O16 and a molecular weight of 2291.55 g/mol. Its IUPAC name is tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide).

Molecular Properties

Compound Nametetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)
PubChem CID139108765
Molecular FormulaC128H224Ca4N8O16
Molecular Weight2291.55 g/mol
Exact Mass2289.55
IUPAC Nametetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)
SMILESCC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/8C12H18N.8C4H10O2.4Ca/c8*1-8(2)10-6-5-7-11(9(3)4)12(10)13;8*1-5-3-4-6-2;;;;/h8*5-9,13H,1-4H3;8*3-4H2,1-2H3;;;;/q8*-1;;;;;;;;;4*+2
InChIKeyXWUZSUUUTZOVTL-UHFFFAOYSA-N
XLogP37.65
TPSA338.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.55
LogP ≤ 537.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)?
The IUPAC name of tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide) (CID 139108765) is tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide).
What is the SMILES notation for tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)?
The canonical SMILES for tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide) is CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.COCCOC.[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)?
The InChIKey is XWUZSUUUTZOVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/8C12H18N.8C4H10O2.4Ca/c8*1-8(2)10-6-5-7-11(9(3)4)12(10)13;8*1-5-3-4-6-2;;;;/h8*5-9,13H,1-4H3;8*3-4H2,1-2H3;;;;/q8*-1;;;;;;;;;4*+2.
What are the key properties of tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)?
tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide) has a molecular weight of 2291.55 g/mol, XLogP of 37.65, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide) is sourced from PubChem (CID 139108765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).