bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate

C64H76Cl4N16O19 — CID 139202890

IUPACbis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate
SMILESCN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1O)c1[nH]c2ccccc2[nH+]1.CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1O)c1[nH]c2ccccc2[nH+]1.CO.Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C28H30N8O.C7H8.CH4O.4ClHO4/c2*1-28(2,3)20-14-18(16-29-35(4)26-31-21-10-6-7-11-22(21)32-26)25(37)19(15-20)17-30-36(5)27-33-23-12-8-9-13-24(23)34-27;1-7-5-3-2-4-6-7;1-2;4*2-1(3,4)5/h2*6-17,37H,1-5H3,(H,31,32)(H,33,34);2-6H,1H3;2H,1H3;4*(H,2,3,4,5)/b2*29-16+,30-17+;;;;;;
InChIKeyRDFHJYTUJMQKNK-SNEBCHNVSA-N
MW1515.22 g/mol
LogP-8.98
Rot. Bonds12

About bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate

bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate (PubChem CID 139202890) has the molecular formula C64H76Cl4N16O19 and a molecular weight of 1515.22 g/mol. Its IUPAC name is bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate.

Molecular Properties

Compound Namebis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate
PubChem CID139202890
Molecular FormulaC64H76Cl4N16O19
Molecular Weight1515.22 g/mol
Exact Mass1512.42
IUPAC Namebis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate
SMILESCN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1O)c1[nH]c2ccccc2[nH+]1.CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1O)c1[nH]c2ccccc2[nH+]1.CO.Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C28H30N8O.C7H8.CH4O.4ClHO4/c2*1-28(2,3)20-14-18(16-29-35(4)26-31-21-10-6-7-11-22(21)32-26)25(37)19(15-20)17-30-36(5)27-33-23-12-8-9-13-24(23)34-27;1-7-5-3-2-4-6-7;1-2;4*2-1(3,4)5/h2*6-17,37H,1-5H3,(H,31,32)(H,33,34);2-6H,1H3;2H,1H3;4*(H,2,3,4,5)/b2*29-16+,30-17+;;;;;;
InChIKeyRDFHJYTUJMQKNK-SNEBCHNVSA-N
XLogP-8.98
TPSA611.77 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.22
LogP ≤ 5-8.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-di-tert-butyl-4-hydroxybenzaldehyde 1H-benzimidazol-2-ylhydrazone
CID 135468050
2,6-bis[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenol
CID 136205829
2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol;hydrochloride
CID 386989
2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate
CID 139152324
tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(dysprosium(3+));trinitrate
CID 139166982
tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate
CID 139166984
tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(erbium(3+));trinitrate
CID 139166985
bis(2-[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-6-[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(iron(3+));methanol;methanolate;tetraperchlorate
CID 139202889
2,6-Bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol
CID 18469849
2,6-bis[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]-4-methylphenol
CID 53645798

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate?
The IUPAC name of bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate (CID 139202890) is bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate.
What is the SMILES notation for bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate?
The canonical SMILES for bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate is CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1O)c1[nH]c2ccccc2[nH+]1.CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2[nH]c3ccccc3[nH+]2)c1O)c1[nH]c2ccccc2[nH+]1.CO.Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate?
The InChIKey is RDFHJYTUJMQKNK-SNEBCHNVSA-N. The full InChI is InChI=1S/2C28H30N8O.C7H8.CH4O.4ClHO4/c2*1-28(2,3)20-14-18(16-29-35(4)26-31-21-10-6-7-11-22(21)32-26)25(37)19(15-20)17-30-36(5)27-33-23-12-8-9-13-24(23)34-27;1-7-5-3-2-4-6-7;1-2;4*2-1(3,4)5/h2*6-17,37H,1-5H3,(H,31,32)(H,33,34);2-6H,1H3;2H,1H3;4*(H,2,3,4,5)/b2*29-16+,30-17+;;;;;;.
What are the key properties of bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate?
bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate has a molecular weight of 1515.22 g/mol, XLogP of -8.98, 12 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate is sourced from PubChem (CID 139202890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).