2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))

C38H51MoN3O4-6 — CID 139161574

IUPAC2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))
SMILESCC(C)(C)c1cc(CN(Cc2nc3ccccc3[nH]2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Mo].[O-2].[O-2]
InChIInChI=1S/C38H53N3O2.Mo.2O/c1-35(2,3)26-17-24(33(42)28(19-26)37(7,8)9)21-41(23-32-39-30-15-13-14-16-31(30)40-32)22-25-18-27(36(4,5)6)20-29(34(25)43)38(10,11)12;;;/h13-20,42-43H,21-23H2,1-12H3,(H,39,40);;;/q;;2*-2/p-2
InChIKeySXBYFHUVAFDTCF-UHFFFAOYSA-L
MW709.78 g/mol
LogP7.86
Rot. Bonds6

About 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))

2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)) (PubChem CID 139161574) has the molecular formula C38H51MoN3O4-6 and a molecular weight of 709.78 g/mol. Its IUPAC name is 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)).

Molecular Properties

Compound Name2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))
PubChem CID139161574
Molecular FormulaC38H51MoN3O4-6
Molecular Weight709.78 g/mol
Exact Mass711.30
IUPAC Name2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))
SMILESCC(C)(C)c1cc(CN(Cc2nc3ccccc3[nH]2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Mo].[O-2].[O-2]
InChIInChI=1S/C38H53N3O2.Mo.2O/c1-35(2,3)26-17-24(33(42)28(19-26)37(7,8)9)21-41(23-32-39-30-15-13-14-16-31(30)40-32)22-25-18-27(36(4,5)6)20-29(34(25)43)38(10,11)12;;;/h13-20,42-43H,21-23H2,1-12H3,(H,39,40);;;/q;;2*-2/p-2
InChIKeySXBYFHUVAFDTCF-UHFFFAOYSA-L
XLogP7.86
TPSA135.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.78
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)) with MolForge

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Related Compounds

2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
2,4-Di-tert-butyl-6-(1,3-dihydro-2H-benzimidazol-2-ylidene)cyclohexa-2,4-dien-1-one
CID 136229036
6-[1,1,1,3,3,3-hexafluoro-2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 157523291
2,6-bis(1H-benzimidazol-2-yl)-4-tert-butylphenol
CID 2195919
2,6-Bis(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-methylphenol
CID 136742168
dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)
CID 139041399
ZINC bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)
CID 139041400
Bis[2-(1H-benzimidazol-2-yl)phenolato]copper(II) dimethylformamide disolvate
CID 139068438
Bis[2-(benzimidazol-2-yl)phenolato-kappa^2^N,O] cobalt(II)
CID 139068471
Bis[2-(2-oxidophenyl)-1H-benzimidazole-kappa^2^N^3^,O]zinc(II) dimethylformamide disolvate
CID 139070314
Bis[2-(1H-benzimidazol-2-yl)phenolato-kappa^2^N^3^,O]cobalt(II) dimethylformamide disolvate
CID 139075313
Bis[2-(1H-benzimidazol-2-yl)phenolato]dimethanolmanganese(III) chloride
CID 139078789

Frequently Asked Questions

What is the IUPAC name of 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))?
The IUPAC name of 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)) (CID 139161574) is 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)).
What is the SMILES notation for 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))?
The canonical SMILES for 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)) is CC(C)(C)c1cc(CN(Cc2nc3ccccc3[nH]2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Mo].[O-2].[O-2].
What is the InChIKey of 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))?
The InChIKey is SXBYFHUVAFDTCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H53N3O2.Mo.2O/c1-35(2,3)26-17-24(33(42)28(19-26)37(7,8)9)21-41(23-32-39-30-15-13-14-16-31(30)40-32)22-25-18-27(36(4,5)6)20-29(34(25)43)38(10,11)12;;;/h13-20,42-43H,21-23H2,1-12H3,(H,39,40);;;/q;;2*-2/p-2.
What are the key properties of 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-))?
2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)) has a molecular weight of 709.78 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1H-benzimidazol-2-ylmethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;molybdenum;bis(oxygen(2-)) is sourced from PubChem (CID 139161574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).