Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate

C₅₁H₆₆Cl₃CoN₈O₂₂ — CID 139087567

About Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate

Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate (PubChem CID 139087567) has the molecular formula C₅₁H₆₆Cl₃CoN₈O₂₂ and a molecular weight of 1308.42 g/mol. Its IUPAC name is cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate.

Molecular Properties

• Compound Name: Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate
• PubChem CID: 139087567
• Molecular Formula: C₅₁H₆₆Cl₃CoN₈O₂₂
• Molecular Weight: 1308.42 g/mol
• Exact Mass: 1306.27
• IUPAC Name: cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate
• SMILES: CO.O.[Co+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCOCCOCCOCCOCC3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(N3CCOCCOCCOCCOCC3)cc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C25H30N4O4.CH4O.3ClHO4.Co.H2O/c2*1-3-7-26-22(5-1)24-19-21(20-25(28-24)23-6-2-4-8-27-23)29-9-11-30-13-15-32-17-18-33-16-14-31-12-10-29;1-2;3*2-1(3,4)5;;/h2*1-8,19-20H,9-18H2;2H,1H3;3*(H,2,3,4,5);;1H2/q;;;;;;+3;/p-3
• InChIKey: VFIDHQKYSNCYSA-UHFFFAOYSA-K
• XLogP: -9.30
• TPSA: 486.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.42
LogP ≤ 5	-9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate?

The IUPAC name of Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate (CID 139087567) is cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate.

What is the SMILES notation for Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate?

The canonical SMILES for Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate is CO.O.[Co+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCOCCOCCOCCOCC3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(N3CCOCCOCCOCCOCC3)cc(-c3ccccn3)n2)nc1.

What is the InChIKey of Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate?

The InChIKey is VFIDHQKYSNCYSA-UHFFFAOYSA-K. The full InChI is InChI=1S/2C25H30N4O4.CH4O.3ClHO4.Co.H2O/c2*1-3-7-26-22(5-1)24-19-21(20-25(28-24)23-6-2-4-8-27-23)29-9-11-30-13-15-32-17-18-33-16-14-31-12-10-29;1-2;3*2-1(3,4)5;;/h2*1-8,19-20H,9-18H2;2H,1H3;3*(H,2,3,4,5);;1H2/q;;;;;;+3;/p-3.

What are the key properties of Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate?

Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate has a molecular weight of 1308.42 g/mol, XLogP of -9.30, 6 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for Cobalt(3+);bis(13-(2,6-dipyridin-2-yl-4-pyridinyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane);methanol;triperchlorate;hydrate is sourced from PubChem (CID 139087567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139087567 — identifiers, structure, computed properties (public domain)

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