dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate

C44H46Cl2Cu2N8O14 — CID 139140081

About dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate

dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate (PubChem CID 139140081) has the molecular formula C44H46Cl2Cu2N8O14 and a molecular weight of 1108.89 g/mol. Its IUPAC name is dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate.

Molecular Properties

• Compound Name: dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
• PubChem CID: 139140081
• Molecular Formula: C44H46Cl2Cu2N8O14
• Molecular Weight: 1108.89 g/mol
• Exact Mass: 1106.11
• IUPAC Name: dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
• SMILES: CO.CO.O=C1C=C([O-])C(=O)C=C1[O-].[Cu+2].[Cu+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.C6H4O4.2CH4O.2ClHO4.2Cu/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;7-3-1-4(8)6(10)2-5(3)9;2*1-2;2*2-1(3,4)5;;/h2*1-12H,13-15H2;1-2,7,10H;2*2H,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4
• InChIKey: NLNLDUJYODXNBW-UHFFFAOYSA-J
• XLogP: -6.53
• TPSA: 389.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.89
LogP ≤ 5	-6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?

The IUPAC name of dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate (CID 139140081) is dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate.

What is the SMILES notation for dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?

The canonical SMILES for dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate is CO.CO.O=C1C=C([O-])C(=O)C=C1[O-].[Cu+2].[Cu+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 dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?

The InChIKey is NLNLDUJYODXNBW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H18N4.C6H4O4.2CH4O.2ClHO4.2Cu/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;7-3-1-4(8)6(10)2-5(3)9;2*1-2;2*2-1(3,4)5;;/h2*1-12H,13-15H2;1-2,7,10H;2*2H,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4.

What are the key properties of dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?

dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate has a molecular weight of 1108.89 g/mol, XLogP of -6.53, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate is sourced from PubChem (CID 139140081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).