bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate

C42H44Br2Cl2Co2N8O16 — CID 139170149

About bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate

bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate (PubChem CID 139170149) has the molecular formula C42H44Br2Cl2Co2N8O16 and a molecular weight of 1265.43 g/mol. Its IUPAC name is bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate.

Molecular Properties

• Compound Name: bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate
• PubChem CID: 139170149
• Molecular Formula: C42H44Br2Cl2Co2N8O16
• Molecular Weight: 1265.43 g/mol
• Exact Mass: 1261.93
• IUPAC Name: bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate
• SMILES: O.O.O.O.O=C1C([O-])=C(Br)C(=O)C([O-])=C1Br.[Co+2].[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/2C18H18N4.C6H2Br2O4.2ClHO4.2Co.4H2O/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;7-1-3(9)5(11)2(8)6(12)4(1)10;2*2-1(3,4)5;;;;;;/h2*1-12H,13-15H2;9,12H;2*(H,2,3,4,5);;;4*1H2/q;;;;;2*+2;;;;/p-4
• InChIKey: SHNSSFFVMHTHMB-UHFFFAOYSA-J
• XLogP: -7.60
• TPSA: 474.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.43
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate?

The IUPAC name of bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate (CID 139170149) is bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate.

What is the SMILES notation for bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate?

The canonical SMILES for bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate is O.O.O.O.O=C1C([O-])=C(Br)C(=O)C([O-])=C1Br.[Co+2].[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate?

The InChIKey is SHNSSFFVMHTHMB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H18N4.C6H2Br2O4.2ClHO4.2Co.4H2O/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;7-1-3(9)5(11)2(8)6(12)4(1)10;2*2-1(3,4)5;;;;;;/h2*1-12H,13-15H2;9,12H;2*(H,2,3,4,5);;;4*1H2/q;;;;;2*+2;;;;/p-4.

What are the key properties of bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate?

bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate has a molecular weight of 1265.43 g/mol, XLogP of -7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cobalt(2+));2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate;tetrahydrate is sourced from PubChem (CID 139170149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).