cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide

C50H44BCoN4O2 — CID 139057499

IUPACcobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
SMILES[Co+3].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C24H20B.C16H16N2O2.2C5H5N.Co/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*1-2-4-6-5-3-1;/h1-20H;1-8,11-12,19-20H,9-10H2;2*1-5H;/q-1;;;;+3/p-2/b;17-11+,18-12+;;;
InChIKeyHMWBNQGDFAQKPD-RCSVYCRJSA-L
MW802.67 g/mol
LogP6.60
Rot. Bonds9

About cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide

cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide (PubChem CID 139057499) has the molecular formula C50H44BCoN4O2 and a molecular weight of 802.67 g/mol. Its IUPAC name is cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide.

Molecular Properties

Compound Namecobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
PubChem CID139057499
Molecular FormulaC50H44BCoN4O2
Molecular Weight802.67 g/mol
Exact Mass802.29
IUPAC Namecobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
SMILES[Co+3].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C24H20B.C16H16N2O2.2C5H5N.Co/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*1-2-4-6-5-3-1;/h1-20H;1-8,11-12,19-20H,9-10H2;2*1-5H;/q-1;;;;+3/p-2/b;17-11+,18-12+;;;
InChIKeyHMWBNQGDFAQKPD-RCSVYCRJSA-L
XLogP6.60
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.67
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Beryllium;2-pyridin-2-ylphenolate
CID 100943966
Cobalt, ((alpha,alpha'-(ethylenedinitrilo)di-o-cresolato)(2-))(pyridine)-, stereoisomer
CID 498126
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
Co(salen)(py)
CID 137224656
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
2-[2-[2-[(2-Hydroxyphenyl)methylideneamino]ethyl-[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate;bis(oxygen(2-));pyridine;uranium
CID 139052349
Bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);iron(3+);tetrakis(oxygen(2-));bis(pyridine);uranium
CID 139052350
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
bis[2-hydroxy-N'-(3-phenylprop-2-enylidene)benzohydrazidato-kappa^2^N,O]bis(pyridine-kappaN)nickel(II)
CID 139060428
Bis{2'-[1-(2-hydroxyphenyl)ethylidene]benzohydrazido}bis(pyridine-kappaN)zinc(II)
CID 139066729
Aqua(pyridine-kappaN)(N-salicylideneglycinato-kappa^3^N,O,O')copper(II)
CID 139068540
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide?
The IUPAC name of cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide (CID 139057499) is cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide.
What is the SMILES notation for cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide?
The canonical SMILES for cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide is [Co+3].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccncc1.c1ccncc1.
What is the InChIKey of cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide?
The InChIKey is HMWBNQGDFAQKPD-RCSVYCRJSA-L. The full InChI is InChI=1S/C24H20B.C16H16N2O2.2C5H5N.Co/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*1-2-4-6-5-3-1;/h1-20H;1-8,11-12,19-20H,9-10H2;2*1-5H;/q-1;;;;+3/p-2/b;17-11+,18-12+;;;.
What are the key properties of cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide?
cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide has a molecular weight of 802.67 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide is sourced from PubChem (CID 139057499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).