bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc

C26H22N6O2Zn — CID 20679829

IUPACbis(2-(benzotriazol-2-yl)-4-methylphenol);zinc
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Zn]
InChIInChI=1S/2C13H11N3O.Zn/c2*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h2*2-8,17H,1H3;
InChIKeyYHPRDJPNIBTMKR-UHFFFAOYSA-N
MW515.89 g/mol
LogP4.87
Rot. Bonds2

About bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc

bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc (PubChem CID 20679829) has the molecular formula C26H22N6O2Zn and a molecular weight of 515.89 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc.

Molecular Properties

Compound Namebis(2-(benzotriazol-2-yl)-4-methylphenol);zinc
PubChem CID20679829
Molecular FormulaC26H22N6O2Zn
Molecular Weight515.89 g/mol
Exact Mass514.11
IUPAC Namebis(2-(benzotriazol-2-yl)-4-methylphenol);zinc
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Zn]
InChIInChI=1S/2C13H11N3O.Zn/c2*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h2*2-8,17H,1H3;
InChIKeyYHPRDJPNIBTMKR-UHFFFAOYSA-N
XLogP4.87
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Drometrizole
CID 17113
Bisoctrizole
CID 3571576
Phenol, 2-(2H-benzotriazol-2-yl)-4-dodecyl-
CID 76594
2-(2'-Hydroxy-5'-octylphenyl)-benzotriazole
CID 11500765
2(2-hydroxy-5-vinylphenyl)2H-benzotriazole
CID 14418980
2(2-hydroxy-5-isopropenylphenyl)2H-benzotriazole
CID 14418977
2-(2'-Hydroxy-5'-ethylphenyl)benzotriazole
CID 15399049
2-(Benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
CID 9807489
2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-methylphenol]
CID 9825602
2,2'-methylenebis[6-(2H-benzotriazole-2-yl)-4-(2-hydroxyethyl)phenol]
CID 10885852
2-(5-Fluorobenzotriazol-2-yl)-4-methylphenol
CID 22034012
2-(Benzotriazol-2-yl)-6-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]octyl]-4-methylphenol
CID 23508614

Frequently Asked Questions

What is the IUPAC name of bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc?
The IUPAC name of bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc (CID 20679829) is bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc.
What is the SMILES notation for bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc?
The canonical SMILES for bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc is Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Zn].
What is the InChIKey of bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc?
The InChIKey is YHPRDJPNIBTMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11N3O.Zn/c2*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h2*2-8,17H,1H3;.
What are the key properties of bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc?
bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc has a molecular weight of 515.89 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(benzotriazol-2-yl)-4-methylphenol);zinc is sourced from PubChem (CID 20679829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).