cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride

C31H37Cl2CoN5 — CID 70011751

IUPACcobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
SMILESCCCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Co+2]
InChIInChI=1S/C31H37N5.2ClH.Co/c1-3-5-7-9-12-22-16-18-24-28(20-22)35-30(33-24)26-14-11-15-27(32-26)31-34-25-19-17-23(21-29(25)36-31)13-10-8-6-4-2;;;/h11,14-21,24-25H,3-10,12-13H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyPMXGBWHKDZYZMO-UHFFFAOYSA-L
MW609.51 g/mol
LogP1.16
Rot. Bonds12

About cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride

cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride (PubChem CID 70011751) has the molecular formula C31H37Cl2CoN5 and a molecular weight of 609.51 g/mol. Its IUPAC name is cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride.

Molecular Properties

Compound Namecobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
PubChem CID70011751
Molecular FormulaC31H37Cl2CoN5
Molecular Weight609.51 g/mol
Exact Mass608.18
IUPAC Namecobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
SMILESCCCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Co+2]
InChIInChI=1S/C31H37N5.2ClH.Co/c1-3-5-7-9-12-22-16-18-24-28(20-22)35-30(33-24)26-14-11-15-27(32-26)31-34-25-19-17-23(21-29(25)36-31)13-10-8-6-4-2;;;/h11,14-21,24-25H,3-10,12-13H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyPMXGBWHKDZYZMO-UHFFFAOYSA-L
XLogP1.16
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.51
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride?
The IUPAC name of cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride (CID 70011751) is cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride.
What is the SMILES notation for cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride?
The canonical SMILES for cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride is CCCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Co+2].
What is the InChIKey of cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride?
The InChIKey is PMXGBWHKDZYZMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37N5.2ClH.Co/c1-3-5-7-9-12-22-16-18-24-28(20-22)35-30(33-24)26-14-11-15-27(32-26)31-34-25-19-17-23(21-29(25)36-31)13-10-8-6-4-2;;;/h11,14-21,24-25H,3-10,12-13H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride?
cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride has a molecular weight of 609.51 g/mol, XLogP of 1.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride is sourced from PubChem (CID 70011751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).