bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate

C126H100Cu2N8O8P4 — CID 139071720

IUPACbis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+].[Cu+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
InChIInChI=1S/3C18H12N2.4C18H15P.2Cu.2NO3.2H2O/c3*1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;2*2-1(3)4;;/h3*1-12H;4*1-15H;;;;;2*1H2/q;;;;;;;2*+1;2*-1;;
InChIKeyJPEQAVZVNCGDSY-UHFFFAOYSA-N
MW2105.22 g/mol
LogP25.00
Rot. Bonds15

About bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate

bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate (PubChem CID 139071720) has the molecular formula C126H100Cu2N8O8P4 and a molecular weight of 2105.22 g/mol. Its IUPAC name is bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate.

Molecular Properties

Compound Namebis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate
PubChem CID139071720
Molecular FormulaC126H100Cu2N8O8P4
Molecular Weight2105.22 g/mol
Exact Mass2102.52
IUPAC Namebis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+].[Cu+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
InChIInChI=1S/3C18H12N2.4C18H15P.2Cu.2NO3.2H2O/c3*1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;2*2-1(3)4;;/h3*1-12H;4*1-15H;;;;;2*1H2/q;;;;;;;2*+1;2*-1;;
InChIKeyJPEQAVZVNCGDSY-UHFFFAOYSA-N
XLogP25.00
TPSA272.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002105.22
LogP ≤ 525.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate?
The IUPAC name of bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate (CID 139071720) is bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate.
What is the SMILES notation for bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate?
The canonical SMILES for bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate is O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+].[Cu+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.
What is the InChIKey of bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate?
The InChIKey is JPEQAVZVNCGDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12N2.4C18H15P.2Cu.2NO3.2H2O/c3*1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;2*2-1(3)4;;/h3*1-12H;4*1-15H;;;;;2*1H2/q;;;;;;;2*+1;2*-1;;.
What are the key properties of bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate?
bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate has a molecular weight of 2105.22 g/mol, XLogP of 25.00, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));tris(2-quinolin-2-ylquinoline);tetrakis(triphenylphosphane);dinitrate;dihydrate is sourced from PubChem (CID 139071720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).