bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate

C61H65ClCoF24N14OP4 — CID 139127930

About bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate

bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate (PubChem CID 139127930) has the molecular formula C61H65ClCoF24N14OP4 and a molecular weight of 1684.52 g/mol. Its IUPAC name is bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate.

Molecular Properties

• Compound Name: bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate
• PubChem CID: 139127930
• Molecular Formula: C61H65ClCoF24N14OP4
• Molecular Weight: 1684.52 g/mol
• Exact Mass: 1683.31
• IUPAC Name: bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate
• SMILES: CC#N.CC#N.CCc1c(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)c(CC)c(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)c(CC)c1Cn1cc[n+](Cc2ccc(-c3ccccn3)nc2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Cl-].[Co+2]
• InChI: InChI=1S/C57H57N12.2C2H3N.ClH.Co.4F6P.H2O/c1-4-46-49(37-67-28-25-64(40-67)34-43-16-19-55(61-31-43)52-13-7-10-22-58-52)47(5-2)51(39-69-30-27-66(42-69)36-45-18-21-57(63-33-45)54-15-9-12-24-60-54)48(6-3)50(46)38-68-29-26-65(41-68)35-44-17-20-56(62-32-44)53-14-8-11-23-59-53;2*1-2-3;;;4*1-7(2,3,4,5)6;/h7-33,40-42H,4-6,34-39H2,1-3H3;2*1H3;1H;;;;;;1H2/q+3;;;;+2;4*-1;/p-1
• InChIKey: NCHXYCKELRGSIJ-UHFFFAOYSA-M
• XLogP: 19.07
• TPSA: 182.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.52
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate?

The IUPAC name of bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate (CID 139127930) is bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate.

What is the SMILES notation for bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate?

The canonical SMILES for bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate is CC#N.CC#N.CCc1c(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)c(CC)c(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)c(CC)c1Cn1cc[n+](Cc2ccc(-c3ccccn3)nc2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Cl-].[Co+2].

What is the InChIKey of bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate?

The InChIKey is NCHXYCKELRGSIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H57N12.2C2H3N.ClH.Co.4F6P.H2O/c1-4-46-49(37-67-28-25-64(40-67)34-43-16-19-55(61-31-43)52-13-7-10-22-58-52)47(5-2)51(39-69-30-27-66(42-69)36-45-18-21-57(63-33-45)54-15-9-12-24-60-54)48(6-3)50(46)38-68-29-26-65(41-68)35-44-17-20-56(62-32-44)53-14-8-11-23-59-53;2*1-2-3;;;4*1-7(2,3,4,5)6;/h7-33,40-42H,4-6,34-39H2,1-3H3;2*1H3;1H;;;;;;1H2/q+3;;;;+2;4*-1;/p-1.

What are the key properties of bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate?

bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate has a molecular weight of 1684.52 g/mol, XLogP of 19.07, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);cobalt(2+);2-pyridin-2-yl-5-[[3-[[2,4,6-triethyl-3,5-bis[[3-[(6-pyridin-2-yl-3-pyridinyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]pyridine;chloride;tetrahexafluorophosphate;hydrate is sourced from PubChem (CID 139127930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).