bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate

C44H42B4Co2F16N8O4 — CID 139139388

About bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate

bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate (PubChem CID 139139388) has the molecular formula C44H42B4Co2F16N8O4 and a molecular weight of 1211.95 g/mol. Its IUPAC name is bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate.

Molecular Properties

• Compound Name: bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate
• PubChem CID: 139139388
• Molecular Formula: C44H42B4Co2F16N8O4
• Molecular Weight: 1211.95 g/mol
• Exact Mass: 1212.21
• IUPAC Name: bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate
• SMILES: F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O=C1C=C([O-])C(=O)C=C1[O-].[Co+3].[Co+3].c1ccc(CCN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CCN(Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/2C19H20N4.C6H4O4.4BF4.2Co/c2*1-4-11-20-17(7-1)10-14-23(15-18-8-2-5-12-21-18)16-19-9-3-6-13-22-19;7-3-1-4(8)6(10)2-5(3)9;4*2-1(3,4)5;;/h2*1-9,11-13H,10,14-16H2;1-2,7,10H;;;;;;/q;;;4*-1;2*+3/p-2
• InChIKey: HOHKYFSVDUTGKE-UHFFFAOYSA-L
• XLogP: 9.05
• TPSA: 164.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.95
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate?

The IUPAC name of bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate (CID 139139388) is bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate.

What is the SMILES notation for bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate?

The canonical SMILES for bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O=C1C=C([O-])C(=O)C=C1[O-].[Co+3].[Co+3].c1ccc(CCN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CCN(Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate?

The InChIKey is HOHKYFSVDUTGKE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H20N4.C6H4O4.4BF4.2Co/c2*1-4-11-20-17(7-1)10-14-23(15-18-8-2-5-12-21-18)16-19-9-3-6-13-22-19;7-3-1-4(8)6(10)2-5(3)9;4*2-1(3,4)5;;/h2*1-9,11-13H,10,14-16H2;1-2,7,10H;;;;;;/q;;;4*-1;2*+3/p-2.

What are the key properties of bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate?

bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate has a molecular weight of 1211.95 g/mol, XLogP of 9.05, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine);tetratetrafluoroborate is sourced from PubChem (CID 139139388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).