bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate

C56H62Cl2Co2N4O4 — CID 46201392

IUPACbis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate
SMILESCC(C)(C)c1cc(/C=N/CC/N=C/c2cc3ccccc3c(-c3c([O-])c(/C=N/CC/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])cc4ccccc34)c2[O-])c([O-])c(C(C)(C)C)c1.Cl[Co+2].Cl[Co+2]
InChIInChI=1S/C56H66N4O4.2ClH.2Co/c1-53(2,3)41-27-39(49(61)45(29-41)55(7,8)9)33-59-23-21-57-31-37-25-35-17-13-15-19-43(35)47(51(37)63)48-44-20-16-14-18-36(44)26-38(52(48)64)32-58-22-24-60-34-40-28-42(54(4,5)6)30-46(50(40)62)56(10,11)12;;;;/h13-20,25-34,61-64H,21-24H2,1-12H3;2*1H;;/q;;;2*+3/p-6/b57-31+,58-32+,59-33+,60-34+;;;;
InChIKeyKBEOPFLAIYWMEH-JBXMXHCVSA-H
MW1043.91 g/mol
LogP11.59
Rot. Bonds11

About bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate

bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate (PubChem CID 46201392) has the molecular formula C56H62Cl2Co2N4O4 and a molecular weight of 1043.91 g/mol. Its IUPAC name is bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate.

Molecular Properties

Compound Namebis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate
PubChem CID46201392
Molecular FormulaC56H62Cl2Co2N4O4
Molecular Weight1043.91 g/mol
Exact Mass1042.28
IUPAC Namebis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate
SMILESCC(C)(C)c1cc(/C=N/CC/N=C/c2cc3ccccc3c(-c3c([O-])c(/C=N/CC/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])cc4ccccc34)c2[O-])c([O-])c(C(C)(C)C)c1.Cl[Co+2].Cl[Co+2]
InChIInChI=1S/C56H66N4O4.2ClH.2Co/c1-53(2,3)41-27-39(49(61)45(29-41)55(7,8)9)33-59-23-21-57-31-37-25-35-17-13-15-19-43(35)47(51(37)63)48-44-20-16-14-18-36(44)26-38(52(48)64)32-58-22-24-60-34-40-28-42(54(4,5)6)30-46(50(40)62)56(10,11)12;;;;/h13-20,25-34,61-64H,21-24H2,1-12H3;2*1H;;/q;;;2*+3/p-6/b57-31+,58-32+,59-33+,60-34+;;;;
InChIKeyKBEOPFLAIYWMEH-JBXMXHCVSA-H
XLogP11.59
TPSA141.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.91
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate?
The IUPAC name of bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate (CID 46201392) is bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate.
What is the SMILES notation for bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate?
The canonical SMILES for bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate is CC(C)(C)c1cc(/C=N/CC/N=C/c2cc3ccccc3c(-c3c([O-])c(/C=N/CC/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])cc4ccccc34)c2[O-])c([O-])c(C(C)(C)C)c1.Cl[Co+2].Cl[Co+2].
What is the InChIKey of bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate?
The InChIKey is KBEOPFLAIYWMEH-JBXMXHCVSA-H. The full InChI is InChI=1S/C56H66N4O4.2ClH.2Co/c1-53(2,3)41-27-39(49(61)45(29-41)55(7,8)9)33-59-23-21-57-31-37-25-35-17-13-15-19-43(35)47(51(37)63)48-44-20-16-14-18-36(44)26-38(52(48)64)32-58-22-24-60-34-40-28-42(54(4,5)6)30-46(50(40)62)56(10,11)12;;;;/h13-20,25-34,61-64H,21-24H2,1-12H3;2*1H;;/q;;;2*+3/p-6/b57-31+,58-32+,59-33+,60-34+;;;;.
What are the key properties of bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate?
bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate has a molecular weight of 1043.91 g/mol, XLogP of 11.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate is sourced from PubChem (CID 46201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).