cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)

C113H132B2CoN6O3 — CID 139129789

About cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)

cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide) (PubChem CID 139129789) has the molecular formula C113H132B2CoN6O3 and a molecular weight of 1702.89 g/mol. Its IUPAC name is cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide).

Molecular Properties

• Compound Name: cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)
• PubChem CID: 139129789
• Molecular Formula: C113H132B2CoN6O3
• Molecular Weight: 1702.89 g/mol
• Exact Mass: 1701.99
• IUPAC Name: cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)
• SMILES: CC(C)=O.CCCCCCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCCCCCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C31H43N3O.2C24H20B.C3H6O.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-35-27-25-30(28-20-15-17-22-32-28)34-31(26-27)29-21-16-18-23-33-29;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3(2)4;/h2*15-18,20-23,25-26H,2-14,19,24H2,1H3;2*1-20H;1-2H3;/q;;2*-1;;+2
• InChIKey: IPJNTMOQZLYSAL-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 112.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1702.89
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)?

The IUPAC name of cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide) (CID 139129789) is cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide).

What is the SMILES notation for cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)?

The canonical SMILES for cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide) is CC(C)=O.CCCCCCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCCCCCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)?

The InChIKey is IPJNTMOQZLYSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H43N3O.2C24H20B.C3H6O.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-35-27-25-30(28-20-15-17-22-32-28)34-31(26-27)29-21-16-18-23-33-29;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3(2)4;/h2*15-18,20-23,25-26H,2-14,19,24H2,1H3;2*1-20H;1-2H3;/q;;2*-1;;+2.

What are the key properties of cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)?

cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide) has a molecular weight of 1702.89 g/mol, XLogP of 24.85, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide) is sourced from PubChem (CID 139129789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).