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'}

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

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Related Compounds

tetrakis([2,6-di(propan-2-yl)phenyl]azanide);ytterbium
CID 5249219
barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
CID 139176486
1-(2-methoxyethoxymethoxy)-2-propan-2-ylbenzene
CID 57457861
2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene
CID 118298822
2-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]-1,3-di(propan-2-yl)benzene
CID 155632747
N-[2-[2-[2,6-di(propan-2-yl)anilino]ethoxy]ethyl]-2,6-di(propan-2-yl)aniline
CID 86189291
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119671524
2-[bis(2-methoxyethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33483708
1,3-dimethoxypropan-2-yl 2-propan-2-ylbenzoate
CID 171485491
1,3-di(propan-2-yl)-2-propoxybenzene
CID 59277560
2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
N-[2,6-di(propan-2-yl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105012

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).