tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate

C84H87N27O12Tm2 — CID 139166984

IUPACtris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate
SMILESCN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.CN(N=Cc1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tm+3].[Tm+3]
InChIInChI=1S/3C28H30N8O.3NO3.2Tm/c3*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;3*2-1(3)4;;/h3*6-17,37H,1-5H3,(H,31,32)(H,33,34);;;;;/q;;;3*-1;2*+3/p-3/b29-16+,30-17?;2*29-16+,30-17+;;;;;
InChIKeyZKWLSMRHHOLUQR-LLUJKKAYSA-K
MW2004.66 g/mol
LogP13.54
Rot. Bonds18

About tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate

tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate (PubChem CID 139166984) has the molecular formula C84H87N27O12Tm2 and a molecular weight of 2004.66 g/mol. Its IUPAC name is tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate.

Molecular Properties

Compound Nametris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate
PubChem CID139166984
Molecular FormulaC84H87N27O12Tm2
Molecular Weight2004.66 g/mol
Exact Mass2003.57
IUPAC Nametris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate
SMILESCN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.CN(N=Cc1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tm+3].[Tm+3]
InChIInChI=1S/3C28H30N8O.3NO3.2Tm/c3*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;3*2-1(3)4;;/h3*6-17,37H,1-5H3,(H,31,32)(H,33,34);;;;;/q;;;3*-1;2*+3/p-3/b29-16+,30-17?;2*29-16+,30-17+;;;;;
InChIKeyZKWLSMRHHOLUQR-LLUJKKAYSA-K
XLogP13.54
TPSA533.46 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.66
LogP ≤ 513.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(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
bis(2,6-bis[(E)-[1H-benzimidazol-3-ium-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenol);methanol;toluene;tetraperchlorate
CID 139202890

Frequently Asked Questions

What is the IUPAC name of tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate?
The IUPAC name of tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate (CID 139166984) is tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate.
What is the SMILES notation for tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate?
The canonical SMILES for tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate is CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.CN(/N=C/c1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.CN(N=Cc1cc(C(C)(C)C)cc(/C=N/N(C)c2nc3ccccc3[nH]2)c1[O-])c1nc2ccccc2[nH]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tm+3].[Tm+3].
What is the InChIKey of tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate?
The InChIKey is ZKWLSMRHHOLUQR-LLUJKKAYSA-K. The full InChI is InChI=1S/3C28H30N8O.3NO3.2Tm/c3*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;3*2-1(3)4;;/h3*6-17,37H,1-5H3,(H,31,32)(H,33,34);;;;;/q;;;3*-1;2*+3/p-3/b29-16+,30-17?;2*29-16+,30-17+;;;;;.
What are the key properties of tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate?
tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate has a molecular weight of 2004.66 g/mol, XLogP of 13.54, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-bis[(E)-[1H-benzimidazol-2-yl(methyl)hydrazinylidene]methyl]-4-tert-butylphenolate);bis(thulium(3+));trinitrate is sourced from PubChem (CID 139166984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).