copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate

C35H35ClCuN6O5 — CID 139161216

IUPACcopper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate
SMILESCC(C)(C)c1cc(C=NCc2ccccn2)c([O-])c(C(C)(C)C)c1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)c1nccnc1c1cccnc12
InChIInChI=1S/C21H28N2O.C14H8N4.ClHO4.Cu/c1-20(2,3)16-11-15(19(24)18(12-16)21(4,5)6)13-22-14-17-9-7-8-10-23-17;1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;2-1(3,4)5;/h7-13,24H,14H2,1-6H3;1-8H;(H,2,3,4,5);/q;;;+2/p-2
InChIKeyOTHOAPMFMNUTLR-UHFFFAOYSA-L
MW718.70 g/mol
LogP2.34
Rot. Bonds3

About copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate

copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate (PubChem CID 139161216) has the molecular formula C35H35ClCuN6O5 and a molecular weight of 718.70 g/mol. Its IUPAC name is copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate.

Molecular Properties

Compound Namecopper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate
PubChem CID139161216
Molecular FormulaC35H35ClCuN6O5
Molecular Weight718.70 g/mol
Exact Mass717.17
IUPAC Namecopper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate
SMILESCC(C)(C)c1cc(C=NCc2ccccn2)c([O-])c(C(C)(C)C)c1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)c1nccnc1c1cccnc12
InChIInChI=1S/C21H28N2O.C14H8N4.ClHO4.Cu/c1-20(2,3)16-11-15(19(24)18(12-16)21(4,5)6)13-22-14-17-9-7-8-10-23-17;1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;2-1(3,4)5;/h7-13,24H,14H2,1-6H3;1-8H;(H,2,3,4,5);/q;;;+2/p-2
InChIKeyOTHOAPMFMNUTLR-UHFFFAOYSA-L
XLogP2.34
TPSA192.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.70
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
2,4-Ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol
CID 136648548
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
{N'-[(2-Oxidonaphthalen-1-yl)methylidene]benzohydrazidato}(1,10-phenanthroline)copper(II) methanol monosolvate
CID 139082795
Dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)
CID 139126293
zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
CID 139131610
Cu(dmp)2-2THPE-H2O
CID 139138684
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130
Cu[Di-tert-butylsal-phenazine]
CID 139165734
Bis(cobalt(2+));bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;bis(1,10-phenanthroline)
CID 139165761
ZINC;2-[9-(2-oxidophenyl)-1,10-phenanthrolin-2-yl]phenolate;pyridine
CID 139167672
2,4-Ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
CID 139167926

Frequently Asked Questions

What is the IUPAC name of copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate?
The IUPAC name of copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate (CID 139161216) is copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate.
What is the SMILES notation for copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate?
The canonical SMILES for copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate is CC(C)(C)c1cc(C=NCc2ccccn2)c([O-])c(C(C)(C)C)c1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)c1nccnc1c1cccnc12.
What is the InChIKey of copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate?
The InChIKey is OTHOAPMFMNUTLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28N2O.C14H8N4.ClHO4.Cu/c1-20(2,3)16-11-15(19(24)18(12-16)21(4,5)6)13-22-14-17-9-7-8-10-23-17;1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;2-1(3,4)5;/h7-13,24H,14H2,1-6H3;1-8H;(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate?
copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate has a molecular weight of 718.70 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate is sourced from PubChem (CID 139161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).