dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)

C46H58Cu2N4O14P2 — CID 139126293

IUPACdicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)
SMILESCO.CO.CO.CO.CO.CO.Cc1cccc(C)c1OP(=O)([O-])[O-].Cc1cccc(C)c1OP(=O)([O-])[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C8H11O4P.6CH4O.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-6-4-3-5-7(2)8(6)12-13(9,10)11;6*1-2;;/h2*1-8H;2*3-5H,1-2H3,(H2,9,10,11);6*2H,1H3;;/q;;;;;;;;;;2*+2/p-4
InChIKeyBUCSLYYWWLGSIW-UHFFFAOYSA-J
MW1080.02 g/mol
LogP4.23
Rot. Bonds4

About dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)

dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline) (PubChem CID 139126293) has the molecular formula C46H58Cu2N4O14P2 and a molecular weight of 1080.02 g/mol. Its IUPAC name is dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline).

Molecular Properties

Compound Namedicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)
PubChem CID139126293
Molecular FormulaC46H58Cu2N4O14P2
Molecular Weight1080.02 g/mol
Exact Mass1078.20
IUPAC Namedicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)
SMILESCO.CO.CO.CO.CO.CO.Cc1cccc(C)c1OP(=O)([O-])[O-].Cc1cccc(C)c1OP(=O)([O-])[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C8H11O4P.6CH4O.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-6-4-3-5-7(2)8(6)12-13(9,10)11;6*1-2;;/h2*1-8H;2*3-5H,1-2H3,(H2,9,10,11);6*2H,1H3;;/q;;;;;;;;;;2*+2/p-4
InChIKeyBUCSLYYWWLGSIW-UHFFFAOYSA-J
XLogP4.23
TPSA317.78 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.02
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)?
The IUPAC name of dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline) (CID 139126293) is dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline).
What is the SMILES notation for dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)?
The canonical SMILES for dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline) is CO.CO.CO.CO.CO.CO.Cc1cccc(C)c1OP(=O)([O-])[O-].Cc1cccc(C)c1OP(=O)([O-])[O-].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)?
The InChIKey is BUCSLYYWWLGSIW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C8H11O4P.6CH4O.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-6-4-3-5-7(2)8(6)12-13(9,10)11;6*1-2;;/h2*1-8H;2*3-5H,1-2H3,(H2,9,10,11);6*2H,1H3;;/q;;;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)?
dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline) has a molecular weight of 1080.02 g/mol, XLogP of 4.23, 4 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline) is sourced from PubChem (CID 139126293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).