dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate

C28H33Cl2Cu2N4O14P — CID 139154485

IUPACdicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate
SMILESCO.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Cu+2].[Cu+2].[O-]C(CNCc1ccccn1)CNCc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H19N4O.C12H11O4P.CH4O.2ClHO4.2Cu/c20-15(11-16-9-13-5-1-3-7-18-13)12-17-10-14-6-2-4-8-19-14;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2;2*2-1(3,4)5;;/h1-8,15-17H,9-12H2;1-10H,(H,13,14);2H,1H3;2*(H,2,3,4,5);;/q-1;;;;;2*+2/p-3
InChIKeyDDEYJWAQGZVBER-UHFFFAOYSA-K
MW878.56 g/mol
LogP-7.21
Rot. Bonds12

About dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate

dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate (PubChem CID 139154485) has the molecular formula C28H33Cl2Cu2N4O14P and a molecular weight of 878.56 g/mol. Its IUPAC name is dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate.

Molecular Properties

Compound Namedicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate
PubChem CID139154485
Molecular FormulaC28H33Cl2Cu2N4O14P
Molecular Weight878.56 g/mol
Exact Mass875.97
IUPAC Namedicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate
SMILESCO.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Cu+2].[Cu+2].[O-]C(CNCc1ccccn1)CNCc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H19N4O.C12H11O4P.CH4O.2ClHO4.2Cu/c20-15(11-16-9-13-5-1-3-7-18-13)12-17-10-14-6-2-4-8-19-14;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2;2*2-1(3,4)5;;/h1-8,15-17H,9-12H2;1-10H,(H,13,14);2H,1H3;2*(H,2,3,4,5);;/q-1;;;;;2*+2/p-3
InChIKeyDDEYJWAQGZVBER-UHFFFAOYSA-K
XLogP-7.21
TPSA336.20 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.56
LogP ≤ 5-7.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

CID 139129281
CID 139129281

Frequently Asked Questions

What is the IUPAC name of dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate?
The IUPAC name of dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate (CID 139154485) is dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate.
What is the SMILES notation for dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate?
The canonical SMILES for dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate is CO.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Cu+2].[Cu+2].[O-]C(CNCc1ccccn1)CNCc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate?
The InChIKey is DDEYJWAQGZVBER-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H19N4O.C12H11O4P.CH4O.2ClHO4.2Cu/c20-15(11-16-9-13-5-1-3-7-18-13)12-17-10-14-6-2-4-8-19-14;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2;2*2-1(3,4)5;;/h1-8,15-17H,9-12H2;1-10H,(H,13,14);2H,1H3;2*(H,2,3,4,5);;/q-1;;;;;2*+2/p-3.
What are the key properties of dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate?
dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate has a molecular weight of 878.56 g/mol, XLogP of -7.21, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;1,3-bis(pyridin-2-ylmethylamino)propan-2-olate;diphenyl phosphate;methanol;diperchlorate is sourced from PubChem (CID 139154485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).