tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)

C65H53Cl3Cu4N12O16 — CID 139174834

IUPACtetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)
SMILESCOC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.ClC(Cl)Cl.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C16H15N3O4.CHCl3.4Cu/c4*1-10(11-6-3-4-9-14(11)20)18-19-15(21)12-7-5-8-13(17-12)16(22)23-2;2-1(3)4;;;;/h4*3-9,20H,1-2H3,(H,19,21);1H;;;;/q;;;;;4*+2/p-8/b4*18-10+;;;;;
InChIKeyPVLVZISGZWVCGS-LCBSLYNCSA-F
MW1618.75 g/mol
LogP3.87
Rot. Bonds16

About tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)

tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate) (PubChem CID 139174834) has the molecular formula C65H53Cl3Cu4N12O16 and a molecular weight of 1618.75 g/mol. Its IUPAC name is tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate).

Molecular Properties

Compound Nametetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)
PubChem CID139174834
Molecular FormulaC65H53Cl3Cu4N12O16
Molecular Weight1618.75 g/mol
Exact Mass1614.00
IUPAC Nametetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)
SMILESCOC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.ClC(Cl)Cl.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C16H15N3O4.CHCl3.4Cu/c4*1-10(11-6-3-4-9-14(11)20)18-19-15(21)12-7-5-8-13(17-12)16(22)23-2;2-1(3)4;;;;/h4*3-9,20H,1-2H3,(H,19,21);1H;;;;/q;;;;;4*+2/p-8/b4*18-10+;;;;;
InChIKeyPVLVZISGZWVCGS-LCBSLYNCSA-F
XLogP3.87
TPSA440.12 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001618.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetrazinc;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)
CID 139174836
chloroform;tetrakis(cobalt(2+));tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)
CID 139174837

Frequently Asked Questions

What is the IUPAC name of tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)?
The IUPAC name of tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate) (CID 139174834) is tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate).
What is the SMILES notation for tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)?
The canonical SMILES for tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate) is COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.COC(=O)c1cccc(/C([O-])=N/N=C(\C)c2ccccc2[O-])n1.ClC(Cl)Cl.[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)?
The InChIKey is PVLVZISGZWVCGS-LCBSLYNCSA-F. The full InChI is InChI=1S/4C16H15N3O4.CHCl3.4Cu/c4*1-10(11-6-3-4-9-14(11)20)18-19-15(21)12-7-5-8-13(17-12)16(22)23-2;2-1(3)4;;;;/h4*3-9,20H,1-2H3,(H,19,21);1H;;;;/q;;;;;4*+2/p-8/b4*18-10+;;;;;.
What are the key properties of tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate)?
tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate) has a molecular weight of 1618.75 g/mol, XLogP of 3.87, 16 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;chloroform;tetrakis((NE,2Z)-6-methoxycarbonyl-N-[1-(2-oxidophenyl)ethylidene]pyridine-2-carbohydrazonate) is sourced from PubChem (CID 139174834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).