tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate

C58H66Co2N16O14 — CID 139059477

About tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate

tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate (PubChem CID 139059477) has the molecular formula C58H66Co2N16O14 and a molecular weight of 1329.13 g/mol. Its IUPAC name is tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate.

Molecular Properties

• Compound Name: tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate
• PubChem CID: 139059477
• Molecular Formula: C58H66Co2N16O14
• Molecular Weight: 1329.13 g/mol
• Exact Mass: 1328.36
• IUPAC Name: tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate
• SMILES: CCO.CCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[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
• InChI: InChI=1S/3C18H18N4.2C2H6O.2Co.4NO3/c3*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;2*1-2-3;;;4*2-1(3)4/h3*1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);2*3H,2H2,1H3;;;;;;/q;;;;;2*+2;4*-1
• InChIKey: IKXWWXZKJPCWAH-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 477.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.13
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate?

The IUPAC name of tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate (CID 139059477) is tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate.

What is the SMILES notation for tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate?

The canonical SMILES for tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate is CCO.CCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[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.

What is the InChIKey of tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate?

The InChIKey is IKXWWXZKJPCWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H18N4.2C2H6O.2Co.4NO3/c3*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;2*1-2-3;;;4*2-1(3)4/h3*1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);2*3H,2H2,1H3;;;;;;/q;;;;;2*+2;4*-1.

What are the key properties of tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate?

tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate has a molecular weight of 1329.13 g/mol, XLogP of 11.05, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(cobalt(2+));ethanol;tetranitrate is sourced from PubChem (CID 139059477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).