5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)

C48H58MnN20 — CID 59702947

About 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)

5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+) (PubChem CID 59702947) has the molecular formula C48H58MnN20 and a molecular weight of 970.07 g/mol. Its IUPAC name is 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+).

Molecular Properties

• Compound Name: 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)
• PubChem CID: 59702947
• Molecular Formula: C48H58MnN20
• Molecular Weight: 970.07 g/mol
• Exact Mass: 969.45
• IUPAC Name: 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)
• SMILES: CCCCC(CC)c1n[n-]c2c(/N=N/c3c(C#N)cnn3-c3ccccn3)c(C(C)(C)C)nn12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N\c1c(C(C)(C)C)nn2c(C(CC)CCCC)n[n-]c12.[Mn+2]
• InChI: InChI=1S/2C24H29N10.Mn/c1-7-9-12-16(8-2)21-29-31-23-19(20(24(3,4)5)32-34(21)23)28-30-22-17(25-6)15-27-33(22)18-13-10-11-14-26-18;1-6-8-11-16(7-2)21-30-31-23-19(20(24(3,4)5)32-34(21)23)28-29-22-17(14-25)15-27-33(22)18-12-9-10-13-26-18;/h10-11,13-16H,7-9,12H2,1-5H3;9-10,12-13,15-16H,6-8,11H2,1-5H3;/q2*-1;+2/b30-28-;29-28+
• InChIKey: WVHGTXJFMDLYDZ-LHLGTQKBSA-N
• XLogP: 11.75
• TPSA: 227.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.07
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)?

The IUPAC name of 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+) (CID 59702947) is 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+).

What is the SMILES notation for 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)?

The canonical SMILES for 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+) is CCCCC(CC)c1n[n-]c2c(/N=N/c3c(C#N)cnn3-c3ccccn3)c(C(C)(C)C)nn12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N\c1c(C(C)(C)C)nn2c(C(CC)CCCC)n[n-]c12.[Mn+2].

What is the InChIKey of 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)?

The InChIKey is WVHGTXJFMDLYDZ-LHLGTQKBSA-N. The full InChI is InChI=1S/2C24H29N10.Mn/c1-7-9-12-16(8-2)21-29-31-23-19(20(24(3,4)5)32-34(21)23)28-30-22-17(25-6)15-27-33(22)18-13-10-11-14-26-18;1-6-8-11-16(7-2)21-30-31-23-19(20(24(3,4)5)32-34(21)23)28-29-22-17(14-25)15-27-33(22)18-12-9-10-13-26-18;/h10-11,13-16H,7-9,12H2,1-5H3;9-10,12-13,15-16H,6-8,11H2,1-5H3;/q2*-1;+2/b30-28-;29-28+;.

What are the key properties of 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+)?

5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+) has a molecular weight of 970.07 g/mol, XLogP of 11.75, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-8-heptan-3-yl-1,2,7-triaza-6-azanidabicyclo[3.3.0]octa-2,4,7-trien-4-yl)-(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazene;manganese(2+) is sourced from PubChem (CID 59702947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).