bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate

C102H92Co2N12O22 — CID 139154541

About bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate

bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate (PubChem CID 139154541) has the molecular formula C102H92Co2N12O22 and a molecular weight of 1955.79 g/mol. Its IUPAC name is bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate.

Molecular Properties

• Compound Name: bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate
• PubChem CID: 139154541
• Molecular Formula: C102H92Co2N12O22
• Molecular Weight: 1955.79 g/mol
• Exact Mass: 1954.51
• IUPAC Name: bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate
• SMILES: CC(C)=O.CC(C)=O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2].[Co+2].c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1
• InChI: InChI=1S/4C24H20N2O2.2C3H6O.2Co.4NO3/c4*1-5-23(27-17-19-9-13-25-14-10-19)6-2-21(1)22-3-7-24(8-4-22)28-18-20-11-15-26-16-12-20;2*1-3(2)4;;;4*2-1(3)4/h4*1-16H,17-18H2;2*1-2H3;;;;;;/q;;;;;;2*+2;4*-1
• InChIKey: WGUSKDTYXSTHFM-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 475.90 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.79
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate?

The IUPAC name of bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate (CID 139154541) is bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate.

What is the SMILES notation for bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate?

The canonical SMILES for bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate is CC(C)=O.CC(C)=O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2].[Co+2].c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.c1cc(COc2ccc(-c3ccc(OCc4ccncc4)cc3)cc2)ccn1.

What is the InChIKey of bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate?

The InChIKey is WGUSKDTYXSTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C24H20N2O2.2C3H6O.2Co.4NO3/c4*1-5-23(27-17-19-9-13-25-14-10-19)6-2-21(1)22-3-7-24(8-4-22)28-18-20-11-15-26-16-12-20;2*1-3(2)4;;;4*2-1(3)4/h4*1-16H,17-18H2;2*1-2H3;;;;;;/q;;;;;;2*+2;4*-1.

What are the key properties of bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate?

bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate has a molecular weight of 1955.79 g/mol, XLogP of 21.44, 28 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cobalt(2+));bis(propan-2-one);tetrakis(4-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenoxy]methyl]pyridine);tetranitrate is sourced from PubChem (CID 139154541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).