bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)

C30H28N6NiO4 — CID 139140845

IUPACbis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)
SMILESCO.CO.[Ni+2].[O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1
InChIInChI=1S/2C14H11N3O.2CH4O.Ni/c2*18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14;2*1-2;/h2*1-9,18H,(H,16,17);2*2H,1H3;/q;;;;+2/p-2/b2*15-9+;;;
InChIKeyGBANHHHAFLWWRJ-BPJWSWEGSA-L
MW595.29 g/mol
LogP3.99
Rot. Bonds4

About bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)

bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+) (PubChem CID 139140845) has the molecular formula C30H28N6NiO4 and a molecular weight of 595.29 g/mol. Its IUPAC name is bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+).

Molecular Properties

Compound Namebis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)
PubChem CID139140845
Molecular FormulaC30H28N6NiO4
Molecular Weight595.29 g/mol
Exact Mass594.15
IUPAC Namebis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)
SMILESCO.CO.[Ni+2].[O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1
InChIInChI=1S/2C14H11N3O.2CH4O.Ni/c2*18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14;2*1-2;/h2*1-9,18H,(H,16,17);2*2H,1H3;/q;;;;+2/p-2/b2*15-9+;;;
InChIKeyGBANHHHAFLWWRJ-BPJWSWEGSA-L
XLogP3.99
TPSA168.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.29
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dibenzimidazol-2-ylpropyl)-2-methoxybenzene
CID 2907920
2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol
CID 155556323
4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol
CID 164628999
2-[(1H-benzimidazol-2-ylamino)methyl]phenol
CID 787400
2-[[4-[5-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]iminomethyl]phenol
CID 135971383
2-[(E)-{[2-(1H-benzimidazol-2-yl)phenyl]imino}methyl]phenol
CID 916026
2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole
CID 1099876
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-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
2,5-pentanediylbis(oxy-1,2-phenylene)]bis-1H-benzimidazole
CID 25255578
2-((e)-(1h-Benzoimidazol-2-ylimino)methyl)phenol
CID 135458811

Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)?
The IUPAC name of bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+) (CID 139140845) is bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+).
What is the SMILES notation for bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)?
The canonical SMILES for bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+) is CO.CO.[Ni+2].[O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1.[O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1.
What is the InChIKey of bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)?
The InChIKey is GBANHHHAFLWWRJ-BPJWSWEGSA-L. The full InChI is InChI=1S/2C14H11N3O.2CH4O.Ni/c2*18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14;2*1-2;/h2*1-9,18H,(H,16,17);2*2H,1H3;/q;;;;+2/p-2/b2*15-9+;;;.
What are the key properties of bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+)?
bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+) has a molecular weight of 595.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-1H-benzimidazol-2-yliminomethyl]phenolate);methanol;nickel(2+) is sourced from PubChem (CID 139140845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).