zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)

C52H76N10O2Zn — CID 139157609

IUPACzinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)
SMILESCN(C)CCN(C)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1[O-].CN(C)CCN(C)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1[O-].[Zn+2]
InChIInChI=1S/2C26H39N5O.Zn/c2*1-25(2,3)18-26(4,5)20-15-19(17-30(8)14-13-29(6)7)24(32)23(16-20)31-27-21-11-9-10-12-22(21)28-31;/h2*9-12,15-16,32H,13-14,17-18H2,1-8H3;/q;;+2/p-2
InChIKeyQKGNJILYSUKPBK-UHFFFAOYSA-L
MW938.64 g/mol
LogP8.40
Rot. Bonds16

About zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)

zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate) (PubChem CID 139157609) has the molecular formula C52H76N10O2Zn and a molecular weight of 938.64 g/mol. Its IUPAC name is zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate).

Molecular Properties

Compound Namezinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)
PubChem CID139157609
Molecular FormulaC52H76N10O2Zn
Molecular Weight938.64 g/mol
Exact Mass936.54
IUPAC Namezinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)
SMILESCN(C)CCN(C)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1[O-].CN(C)CCN(C)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1[O-].[Zn+2]
InChIInChI=1S/2C26H39N5O.Zn/c2*1-25(2,3)18-26(4,5)20-15-19(17-30(8)14-13-29(6)7)24(32)23(16-20)31-27-21-11-9-10-12-22(21)28-31;/h2*9-12,15-16,32H,13-14,17-18H2,1-8H3;/q;;+2/p-2
InChIKeyQKGNJILYSUKPBK-UHFFFAOYSA-L
XLogP8.40
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.64
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)?
The IUPAC name of zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate) (CID 139157609) is zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate).
What is the SMILES notation for zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)?
The canonical SMILES for zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate) is CN(C)CCN(C)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1[O-].CN(C)CCN(C)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1[O-].[Zn+2].
What is the InChIKey of zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)?
The InChIKey is QKGNJILYSUKPBK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H39N5O.Zn/c2*1-25(2,3)18-26(4,5)20-15-19(17-30(8)14-13-29(6)7)24(32)23(16-20)31-27-21-11-9-10-12-22(21)28-31;/h2*9-12,15-16,32H,13-14,17-18H2,1-8H3;/q;;+2/p-2.
What are the key properties of zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate)?
zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate) has a molecular weight of 938.64 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(benzotriazol-2-yl)-6-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolate) is sourced from PubChem (CID 139157609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).