2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)

C38H42N2O2Zr — CID 59077179

IUPAC2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
SMILESCc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/C24H28N2O2.2C7H7.Zr/c1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28;2*1-7-5-3-2-4-6-7;/h5-12,27-28H,13-15H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyUNHMMOWYGZNNSC-UHFFFAOYSA-N
MW649.99 g/mol
LogP8.66
Rot. Bonds6

About 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)

2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+) (PubChem CID 59077179) has the molecular formula C38H42N2O2Zr and a molecular weight of 649.99 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+).

Molecular Properties

Compound Name2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
PubChem CID59077179
Molecular FormulaC38H42N2O2Zr
Molecular Weight649.99 g/mol
Exact Mass648.23
IUPAC Name2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
SMILESCc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/C24H28N2O2.2C7H7.Zr/c1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28;2*1-7-5-3-2-4-6-7;/h5-12,27-28H,13-15H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyUNHMMOWYGZNNSC-UHFFFAOYSA-N
XLogP8.66
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.99
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 91238369
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CID 169201495
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
bis(2-carbazol-9-yl-6-[2-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol);bis(2-carbazol-9-yl-6-[2-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-4-methylphenol);hafnium;methanidylbenzene;zirconium;zirconium(2+)
CID 161147895
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 122555202
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
2-[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[(pyridin-2-ylmethylamino)methyl]phenol
CID 102443107
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)?
The IUPAC name of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+) (CID 59077179) is 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+).
What is the SMILES notation for 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)?
The canonical SMILES for 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+) is Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2].
What is the InChIKey of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)?
The InChIKey is UNHMMOWYGZNNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.2C7H7.Zr/c1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28;2*1-7-5-3-2-4-6-7;/h5-12,27-28H,13-15H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2.
What are the key properties of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)?
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+) has a molecular weight of 649.99 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+) is sourced from PubChem (CID 59077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).