2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine

C37H38CoN3O3 — CID 139142385

IUPAC2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
SMILESCc1cc(C)c([O-])c(CN(Cc2cc(C)cc(C)c2[O-])Cc2cc(C)cc(C)c2[O-])c1.[Co+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C27H33NO3.C10H8N2.Co/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-12,29-31H,13-15H2,1-6H3;1-8H;/q;;+3/p-3
InChIKeyIUPHFXVYPGJELS-UHFFFAOYSA-K
MW631.66 g/mol
LogP6.10
Rot. Bonds7

About 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine

2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine (PubChem CID 139142385) has the molecular formula C37H38CoN3O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
PubChem CID139142385
Molecular FormulaC37H38CoN3O3
Molecular Weight631.66 g/mol
Exact Mass631.22
IUPAC Name2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
SMILESCc1cc(C)c([O-])c(CN(Cc2cc(C)cc(C)c2[O-])Cc2cc(C)cc(C)c2[O-])c1.[Co+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C27H33NO3.C10H8N2.Co/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-12,29-31H,13-15H2,1-6H3;1-8H;/q;;+3/p-3
InChIKeyIUPHFXVYPGJELS-UHFFFAOYSA-K
XLogP6.10
TPSA98.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[Benzyl(pyridin-2-ylmethyl)amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 12105606
2,6-Bis({[(2-hydroxyphenyl)methyl]-(2-pyridinylmethyl)amino}methyl)-4-methylphenol
CID 12989395
4-[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91576029
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
CID 102128798
2,6-Bis[bis(2-pyridylmethyl) aminoethyl]-4-methylphenol
CID 129693569
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
Tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexane;octakis(propan-2-olate);tetrakis(titanium(4+))
CID 139039283

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine?
The IUPAC name of 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine (CID 139142385) is 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine?
The canonical SMILES for 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine is Cc1cc(C)c([O-])c(CN(Cc2cc(C)cc(C)c2[O-])Cc2cc(C)cc(C)c2[O-])c1.[Co+3].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine?
The InChIKey is IUPHFXVYPGJELS-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H33NO3.C10H8N2.Co/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-12,29-31H,13-15H2,1-6H3;1-8H;/q;;+3/p-3.
What are the key properties of 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine?
2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine has a molecular weight of 631.66 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139142385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).