cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

C21H17Cl3CoN5 — CID 70012786

IUPACcobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCC1=CC=CC2N=C(c3cccc(C4=NC5C=CC=C(C)C5=N4)n3)N=C12.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C21H17N5.3ClH.Co/c1-12-6-3-8-14-18(12)25-20(23-14)16-10-5-11-17(22-16)21-24-15-9-4-7-13(2)19(15)26-21;;;;/h3-11,14-15H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyLXGOABNXTNRWEW-UHFFFAOYSA-K
MW504.69 g/mol
LogP-5.74
Rot. Bonds2

About cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (PubChem CID 70012786) has the molecular formula C21H17Cl3CoN5 and a molecular weight of 504.69 g/mol. Its IUPAC name is cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.

Molecular Properties

Compound Namecobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
PubChem CID70012786
Molecular FormulaC21H17Cl3CoN5
Molecular Weight504.69 g/mol
Exact Mass502.99
IUPAC Namecobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCC1=CC=CC2N=C(c3cccc(C4=NC5C=CC=C(C)C5=N4)n3)N=C12.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C21H17N5.3ClH.Co/c1-12-6-3-8-14-18(12)25-20(23-14)16-10-5-11-17(22-16)21-24-15-9-4-7-13(2)19(15)26-21;;;;/h3-11,14-15H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyLXGOABNXTNRWEW-UHFFFAOYSA-K
XLogP-5.74
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 5-5.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The IUPAC name of cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (CID 70012786) is cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.
What is the SMILES notation for cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The canonical SMILES for cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is CC1=CC=CC2N=C(c3cccc(C4=NC5C=CC=C(C)C5=N4)n3)N=C12.[Cl-].[Cl-].[Cl-].[Co+3].
What is the InChIKey of cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The InChIKey is LXGOABNXTNRWEW-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H17N5.3ClH.Co/c1-12-6-3-8-14-18(12)25-20(23-14)16-10-5-11-17(22-16)21-24-15-9-4-7-13(2)19(15)26-21;;;;/h3-11,14-15H,1-2H3;3*1H;/q;;;;+3/p-3.
What are the key properties of cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride has a molecular weight of 504.69 g/mol, XLogP of -5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is sourced from PubChem (CID 70012786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).