zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole

C44H54N4O2Zn — CID 139150485

IUPACzinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cn1cnc2ccccc21.[Zn+2]
InChIInChI=1S/C36H48N2O2.C8H8N2.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-10-6-9-7-4-2-3-5-8(7)10;/h13-22,39-40H,1-12H3;2-6H,1H3;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyHKBKCDZDDJBNBP-XIDIDSRISA-L
MW736.33 g/mol
LogP10.10
Rot. Bonds4

About zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole

zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole (PubChem CID 139150485) has the molecular formula C44H54N4O2Zn and a molecular weight of 736.33 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole
PubChem CID139150485
Molecular FormulaC44H54N4O2Zn
Molecular Weight736.33 g/mol
Exact Mass734.35
IUPAC Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cn1cnc2ccccc21.[Zn+2]
InChIInChI=1S/C36H48N2O2.C8H8N2.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-10-6-9-7-4-2-3-5-8(7)10;/h13-22,39-40H,1-12H3;2-6H,1H3;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyHKBKCDZDDJBNBP-XIDIDSRISA-L
XLogP10.10
TPSA88.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.33
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 66850314
(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenylmethoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
CID 71734919
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 155569364
(1Z)-1-[[(1-methylbenzimidazol-2-yl)amino]methylidene]naphthalen-2-one
CID 135449270
(E,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-N-phenoxy-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-imine
CID 71734917
2-allyl-6-{[(1-ethyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135437653
2,6-Di-tert-butyl-4-(2-butyl-benzoimidazol-1-ylmethyl)-phenol
CID 44309020
(E)-1-(4,8-dimethoxynaphthalen-1-yl)-N-(1-methylbenzimidazol-2-yl)methanimine
CID 9566512
2,6-di-tert-butyl-4-{(E)-[(1-methyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135632041
2,4-Ditert-butyl-6-(1-methylbenzimidazol-2-yl)phenol
CID 136167261
1-[(1-Methylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 680090
2,4-Ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164518279

Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole (CID 139150485) is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole is CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cn1cnc2ccccc21.[Zn+2].
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole?
The InChIKey is HKBKCDZDDJBNBP-XIDIDSRISA-L. The full InChI is InChI=1S/C36H48N2O2.C8H8N2.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-10-6-9-7-4-2-3-5-8(7)10;/h13-22,39-40H,1-12H3;2-6H,1H3;/q;;+2/p-2/b37-21+,38-22+;;.
What are the key properties of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole?
zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole has a molecular weight of 736.33 g/mol, XLogP of 10.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole is sourced from PubChem (CID 139150485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).