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

C46H63N5O2Zn — CID 139131609

IUPACzinc;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
SMILESCC#N.CC(C)(C)c1cc(CN(CCN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Zn+2]
InChIInChI=1S/C44H62N4O2.C2H3N.Zn/c1-41(2,3)33-23-31(39(49)37(25-33)43(7,8)9)27-47(29-35-17-13-15-19-45-35)21-22-48(30-36-18-14-16-20-46-36)28-32-24-34(42(4,5)6)26-38(40(32)50)44(10,11)12;1-2-3;/h13-20,23-26,49-50H,21-22,27-30H2,1-12H3;1H3;/q;;+2/p-2
InChIKeyROFWEFXCNWAIAJ-UHFFFAOYSA-L
MW783.43 g/mol
LogP9.05
Rot. Bonds11

About 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

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 (PubChem CID 139131609) has the molecular formula C46H63N5O2Zn and a molecular weight of 783.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namezinc;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
PubChem CID139131609
Molecular FormulaC46H63N5O2Zn
Molecular Weight783.43 g/mol
Exact Mass781.43
IUPAC Namezinc;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
SMILESCC#N.CC(C)(C)c1cc(CN(CCN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Zn+2]
InChIInChI=1S/C44H62N4O2.C2H3N.Zn/c1-41(2,3)33-23-31(39(49)37(25-33)43(7,8)9)27-47(29-35-17-13-15-19-45-35)21-22-48(30-36-18-14-16-20-46-36)28-32-24-34(42(4,5)6)26-38(40(32)50)44(10,11)12;1-2-3;/h13-20,23-26,49-50H,21-22,27-30H2,1-12H3;1H3;/q;;+2/p-2
InChIKeyROFWEFXCNWAIAJ-UHFFFAOYSA-L
XLogP9.05
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.43
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.CC(C)(C)c1cc(CN(CCN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Zn+2].
What is the InChIKey of 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?
The InChIKey is ROFWEFXCNWAIAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H62N4O2.C2H3N.Zn/c1-41(2,3)33-23-31(39(49)37(25-33)43(7,8)9)27-47(29-35-17-13-15-19-45-35)21-22-48(30-36-18-14-16-20-46-36)28-32-24-34(42(4,5)6)26-38(40(32)50)44(10,11)12;1-2-3;/h13-20,23-26,49-50H,21-22,27-30H2,1-12H3;1H3;/q;;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 783.43 g/mol, XLogP of 9.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139131609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).