bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate

C57H59Cl6F6Mn4N12O24S2-12 — CID 139119193

About bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate

bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate (PubChem CID 139119193) has the molecular formula C57H59Cl6F6Mn4N12O24S2-12 and a molecular weight of 1906.75 g/mol. Its IUPAC name is bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate.

Molecular Properties

• Compound Name: bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate
• PubChem CID: 139119193
• Molecular Formula: C57H59Cl6F6Mn4N12O24S2-12
• Molecular Weight: 1906.75 g/mol
• Exact Mass: 1902.88
• IUPAC Name: bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate
• SMILES: ClC(Cl)Cl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+3].[Mn].[Mn].[Mn].[O-2].[O-2].[O-2].[O-2].[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C27H29N6O.CHCl3.2CHF3O3S.3ClHO4.4Mn.4O/c2*34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;2-1(3)4;2*2-1(3,4)8(5,6)7;3*2-1(3,4)5;;;;;;;;/h2*1-16,27H,17-22H2;1H;2*(H,5,6,7);3*(H,2,3,4,5);;;;;;;;/q2*-1;;;;;;;;;;+3;4*-2/p-5
• InChIKey: GAUUWUJWWJENOA-UHFFFAOYSA-I
• XLogP: -7.26
• TPSA: 667.32 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1906.75
LogP ≤ 5	-7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate?

The IUPAC name of bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate (CID 139119193) is bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate.

What is the SMILES notation for bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate?

The canonical SMILES for bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate is ClC(Cl)Cl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+3].[Mn].[Mn].[Mn].[O-2].[O-2].[O-2].[O-2].[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate?

The InChIKey is GAUUWUJWWJENOA-UHFFFAOYSA-I. The full InChI is InChI=1S/2C27H29N6O.CHCl3.2CHF3O3S.3ClHO4.4Mn.4O/c2*34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;2-1(3)4;2*2-1(3,4)8(5,6)7;3*2-1(3,4)5;;;;;;;;/h2*1-16,27H,17-22H2;1H;2*(H,5,6,7);3*(H,2,3,4,5);;;;;;;;/q2*-1;;;;;;;;;;+3;4*-2/p-5.

What are the key properties of bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate?

bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate has a molecular weight of 1906.75 g/mol, XLogP of -7.26, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate is sourced from PubChem (CID 139119193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).