cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

C21H17Cl3CoN5O2 — CID 70015207

IUPACcobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCOC1=CC=CC2=NC(c3cccc(C4=NC5C(OC)=CC=CC5=N4)n3)=NC12.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C21H17N5O2.3ClH.Co/c1-27-16-10-4-6-12-18(16)25-20(23-12)14-8-3-9-15(22-14)21-24-13-7-5-11-17(28-2)19(13)26-21;;;;/h3-11,18-19H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyIHNSTJANQJUVHF-UHFFFAOYSA-K
MW536.69 g/mol
LogP-6.57
Rot. Bonds4

About cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (PubChem CID 70015207) has the molecular formula C21H17Cl3CoN5O2 and a molecular weight of 536.69 g/mol. Its IUPAC name is cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.

Molecular Properties

Compound Namecobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
PubChem CID70015207
Molecular FormulaC21H17Cl3CoN5O2
Molecular Weight536.69 g/mol
Exact Mass534.98
IUPAC Namecobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCOC1=CC=CC2=NC(c3cccc(C4=NC5C(OC)=CC=CC5=N4)n3)=NC12.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C21H17N5O2.3ClH.Co/c1-27-16-10-4-6-12-18(16)25-20(23-12)14-8-3-9-15(22-14)21-24-13-7-5-11-17(28-2)19(13)26-21;;;;/h3-11,18-19H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyIHNSTJANQJUVHF-UHFFFAOYSA-K
XLogP-6.57
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 5-6.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The IUPAC name of cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (CID 70015207) is cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.
What is the SMILES notation for cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The canonical SMILES for cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is COC1=CC=CC2=NC(c3cccc(C4=NC5C(OC)=CC=CC5=N4)n3)=NC12.[Cl-].[Cl-].[Cl-].[Co+3].
What is the InChIKey of cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The InChIKey is IHNSTJANQJUVHF-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H17N5O2.3ClH.Co/c1-27-16-10-4-6-12-18(16)25-20(23-12)14-8-3-9-15(22-14)21-24-13-7-5-11-17(28-2)19(13)26-21;;;;/h3-11,18-19H,1-2H3;3*1H;/q;;;;+3/p-3.
What are the key properties of cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride has a molecular weight of 536.69 g/mol, XLogP of -6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is sourced from PubChem (CID 70015207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).