dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)

C68H108N4O4Zn2 — CID 139059858

IUPACdizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)
SMILESCN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C34H56N2O2.2Zn/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-36(16-15-35(13)14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;;/q;;2*+2/p-4
InChIKeyTUSXAPJMCWERPO-UHFFFAOYSA-J
MW1176.42 g/mol
LogP13.17
Rot. Bonds14

About dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)

dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate) (PubChem CID 139059858) has the molecular formula C68H108N4O4Zn2 and a molecular weight of 1176.42 g/mol. Its IUPAC name is dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate).

Molecular Properties

Compound Namedizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)
PubChem CID139059858
Molecular FormulaC68H108N4O4Zn2
Molecular Weight1176.42 g/mol
Exact Mass1172.70
IUPAC Namedizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)
SMILESCN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C34H56N2O2.2Zn/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-36(16-15-35(13)14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;;/q;;2*+2/p-4
InChIKeyTUSXAPJMCWERPO-UHFFFAOYSA-J
XLogP13.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.42
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)?
The IUPAC name of dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate) (CID 139059858) is dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate).
What is the SMILES notation for dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)?
The canonical SMILES for dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate) is CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)?
The InChIKey is TUSXAPJMCWERPO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C34H56N2O2.2Zn/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-36(16-15-35(13)14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;;/q;;2*+2/p-4.
What are the key properties of dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate)?
dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate) has a molecular weight of 1176.42 g/mol, XLogP of 13.17, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate) is sourced from PubChem (CID 139059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).