tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate

C96H120Co4N16O20 — CID 139070067

IUPACtetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCO.CCO.CCO.CCO.[Co+2].[Co+2].[Co+2].[Co+2].c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/4C18H18N4.8C2H4O2.4C2H6O.4Co/c4*1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18;8*1-2(3)4;4*1-2-3;;;;/h4*1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);8*1H3,(H,3,4);4*3H,2H2,1H3;;;;/q;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyOPHVDZMNZOTRRC-UHFFFAOYSA-F
MW2053.84 g/mol
LogP6.05
Rot. Bonds20

About tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate

tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate (PubChem CID 139070067) has the molecular formula C96H120Co4N16O20 and a molecular weight of 2053.84 g/mol. Its IUPAC name is tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate.

Molecular Properties

Compound Nametetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
PubChem CID139070067
Molecular FormulaC96H120Co4N16O20
Molecular Weight2053.84 g/mol
Exact Mass2052.62
IUPAC Nametetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCO.CCO.CCO.CCO.[Co+2].[Co+2].[Co+2].[Co+2].c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/4C18H18N4.8C2H4O2.4C2H6O.4Co/c4*1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18;8*1-2(3)4;4*1-2-3;;;;/h4*1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);8*1H3,(H,3,4);4*3H,2H2,1H3;;;;/q;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyOPHVDZMNZOTRRC-UHFFFAOYSA-F
XLogP6.05
TPSA631.40 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002053.84
LogP ≤ 56.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

2-docosyl-1H-benzimidazole
CID 141189761
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2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
3-(1H-benzimidazol-2-yl)propyl-trihydroxysilane
CID 70659054
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
CID 6997429
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate?
The IUPAC name of tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate (CID 139070067) is tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate.
What is the SMILES notation for tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate?
The canonical SMILES for tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCO.CCO.CCO.CCO.[Co+2].[Co+2].[Co+2].[Co+2].c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate?
The InChIKey is OPHVDZMNZOTRRC-UHFFFAOYSA-F. The full InChI is InChI=1S/4C18H18N4.8C2H4O2.4C2H6O.4Co/c4*1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18;8*1-2(3)4;4*1-2-3;;;;/h4*1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);8*1H3,(H,3,4);4*3H,2H2,1H3;;;;/q;;;;;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate?
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate has a molecular weight of 2053.84 g/mol, XLogP of 6.05, 20 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate is sourced from PubChem (CID 139070067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).