dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate

C52H48Cu2N8O10 — CID 139084125

IUPACdicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate
SMILESO.O.O=C([O-])CCCCC(=O)[O-].O=C([O-])CCCCC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1
InChIInChI=1S/2C20H14N4.2C6H10O4.2Cu.2H2O/c2*1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17;2*7-5(8)3-1-2-4-6(9)10;;;;/h2*1-14H;2*1-4H2,(H,7,8)(H,9,10);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyZYMSYWGTYWNFQX-UHFFFAOYSA-J
MW1072.09 g/mol
LogP2.97
Rot. Bonds16

About dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate

dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate (PubChem CID 139084125) has the molecular formula C52H48Cu2N8O10 and a molecular weight of 1072.09 g/mol. Its IUPAC name is dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate.

Molecular Properties

Compound Namedicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate
PubChem CID139084125
Molecular FormulaC52H48Cu2N8O10
Molecular Weight1072.09 g/mol
Exact Mass1070.21
IUPAC Namedicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate
SMILESO.O.O=C([O-])CCCCC(=O)[O-].O=C([O-])CCCCC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1
InChIInChI=1S/2C20H14N4.2C6H10O4.2Cu.2H2O/c2*1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17;2*7-5(8)3-1-2-4-6(9)10;;;;/h2*1-14H;2*1-4H2,(H,7,8)(H,9,10);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyZYMSYWGTYWNFQX-UHFFFAOYSA-J
XLogP2.97
TPSA326.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.09
LogP ≤ 52.97
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 dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate?
The IUPAC name of dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate (CID 139084125) is dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate.
What is the SMILES notation for dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate?
The canonical SMILES for dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate is O.O.O=C([O-])CCCCC(=O)[O-].O=C([O-])CCCCC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1.
What is the InChIKey of dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate?
The InChIKey is ZYMSYWGTYWNFQX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H14N4.2C6H10O4.2Cu.2H2O/c2*1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17;2*7-5(8)3-1-2-4-6(9)10;;;;/h2*1-14H;2*1-4H2,(H,7,8)(H,9,10);;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate?
dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate has a molecular weight of 1072.09 g/mol, XLogP of 2.97, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine);bis(hexanedioate);dihydrate is sourced from PubChem (CID 139084125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).