2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc

C32H32N6OZn2 — CID 153490034

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)cccc1CN(Cc1ccccn1)Cc1ccccn1.[Zn].[Zn]
InChIInChI=1S/C32H32N6O.2Zn/c39-32-26(20-37(22-28-12-1-5-16-33-28)23-29-13-2-6-17-34-29)10-9-11-27(32)21-38(24-30-14-3-7-18-35-30)25-31-15-4-8-19-36-31;;/h1-19,39H,20-25H2;;
InChIKeyIGYRFCZNMAOVAY-UHFFFAOYSA-N
MW647.43 g/mol
LogP5.37
Rot. Bonds12

About 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc (PubChem CID 153490034) has the molecular formula C32H32N6OZn2 and a molecular weight of 647.43 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc.

Molecular Properties

Compound Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc
PubChem CID153490034
Molecular FormulaC32H32N6OZn2
Molecular Weight647.43 g/mol
Exact Mass644.12
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)cccc1CN(Cc1ccccn1)Cc1ccccn1.[Zn].[Zn]
InChIInChI=1S/C32H32N6O.2Zn/c39-32-26(20-37(22-28-12-1-5-16-33-28)23-29-13-2-6-17-34-29)10-9-11-27(32)21-38(24-30-14-3-7-18-35-30)25-31-15-4-8-19-36-31;;/h1-19,39H,20-25H2;;
InChIKeyIGYRFCZNMAOVAY-UHFFFAOYSA-N
XLogP5.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;trifluoromethanesulfonate;diacetate
CID 168335209
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
(mu-Acetato-kappa^2^O:O')[mu-2,6-bis({bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}methyl)-4-methylphenolato-kappa^2^O:O](methanol-kappaO)dizinc bis(perchlorate)
CID 139086488
[N,N'-Bis(2-oxidobenzyl-kappaO)-N,N'-bis(pyridin-2-ylmethyl-kappaN)ethylenediamine-kappa^2^N,N'](nitrato-kappa^2^O,O')terbium(III)
CID 139087184
Dicopper;bis(2-[6-[[benzyl-[(6-phenyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]phenolate);diperchlorate
CID 139117844
Benzene;tetrakis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);tetrakis(1-oxidopyridin-1-ium);tetrakis(oxygen(2-));uranium
CID 139123341
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
CID 139132383
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
CID 139132384
Dicopper;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenolate;hydroxide;diperchlorate
CID 139132812
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
CID 139138847

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc?
The IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc (CID 153490034) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc.
What is the SMILES notation for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc?
The canonical SMILES for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc is Oc1c(CN(Cc2ccccn2)Cc2ccccn2)cccc1CN(Cc1ccccn1)Cc1ccccn1.[Zn].[Zn].
What is the InChIKey of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc?
The InChIKey is IGYRFCZNMAOVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O.2Zn/c39-32-26(20-37(22-28-12-1-5-16-33-28)23-29-13-2-6-17-34-29)10-9-11-27(32)21-38(24-30-14-3-7-18-35-30)25-31-15-4-8-19-36-31;;/h1-19,39H,20-25H2;;.
What are the key properties of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc?
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc has a molecular weight of 647.43 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;zinc is sourced from PubChem (CID 153490034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).