manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate

C30H32Mn2N9O8 — CID 139150354

About manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate

manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate (PubChem CID 139150354) has the molecular formula C30H32Mn2N9O8 and a molecular weight of 756.52 g/mol. Its IUPAC name is manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate.

Molecular Properties

• Compound Name: manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate
• PubChem CID: 139150354
• Molecular Formula: C30H32Mn2N9O8
• Molecular Weight: 756.52 g/mol
• Exact Mass: 756.11
• IUPAC Name: manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate
• SMILES: CO.CO.CO.O.O.[Mn+2].[Mn+3].[N-]=C=O.[O-]c1ccccc1-c1nnc(-c2ccccn2)[n-]1.[O-]c1ccccc1-c1nnc(-c2ccccn2)[n-]1
• InChI: InChI=1S/2C13H9N4O.CNO.3CH4O.2Mn.2H2O/c2*18-11-7-2-1-5-9(11)12-15-13(17-16-12)10-6-3-4-8-14-10;2-1-3;3*1-2;;;;/h2*1-8H,(H-,14,15,16,17,18);;3*2H,1H3;;;2*1H2/q3*-1;;;;+2;+3;;/p-2
• InChIKey: FZKUJZKJHOQUAR-UHFFFAOYSA-L
• XLogP: -0.46
• TPSA: 314.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.52
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate?

The IUPAC name of manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate (CID 139150354) is manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate.

What is the SMILES notation for manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate?

The canonical SMILES for manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate is CO.CO.CO.O.O.[Mn+2].[Mn+3].[N-]=C=O.[O-]c1ccccc1-c1nnc(-c2ccccn2)[n-]1.[O-]c1ccccc1-c1nnc(-c2ccccn2)[n-]1.

What is the InChIKey of manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate?

The InChIKey is FZKUJZKJHOQUAR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9N4O.CNO.3CH4O.2Mn.2H2O/c2*18-11-7-2-1-5-9(11)12-15-13(17-16-12)10-6-3-4-8-14-10;2-1-3;3*1-2;;;;/h2*1-8H,(H-,14,15,16,17,18);;3*2H,1H3;;;2*1H2/q3*-1;;;;+2;+3;;/p-2.

What are the key properties of manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate?

manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate has a molecular weight of 756.52 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for manganese(2+);manganese(3+);methanol;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)phenolate);isocyanate;dihydrate is sourced from PubChem (CID 139150354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).