manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate

C20H37MnN7O2-2 — CID 58758476

IUPACmanganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
SMILESC1CC[C@H]2NCCN[C@@H]3CCCC[C@H]3NCCNCCN[C@@H]2C1.[Mn].[N-]=C=O.[N-]=C=O
InChIInChI=1S/C18H37N5.2CNO.Mn/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;2*2-1-3;/h15-23H,1-14H2;;;/q;2*-1;/t15-,16-,17-,18-;;;/m1.../s1
InChIKeyJLNOXHGLKGXDBQ-JDKOHWMVSA-N
MW462.50 g/mol
LogP0.35
Rot. Bonds

About manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate

manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate (PubChem CID 58758476) has the molecular formula C20H37MnN7O2-2 and a molecular weight of 462.50 g/mol. Its IUPAC name is manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate.

Molecular Properties

Compound Namemanganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
PubChem CID58758476
Molecular FormulaC20H37MnN7O2-2
Molecular Weight462.50 g/mol
Exact Mass462.24
IUPAC Namemanganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
SMILESC1CC[C@H]2NCCN[C@@H]3CCCC[C@H]3NCCNCCN[C@@H]2C1.[Mn].[N-]=C=O.[N-]=C=O
InChIInChI=1S/C18H37N5.2CNO.Mn/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;2*2-1-3;/h15-23H,1-14H2;;;/q;2*-1;/t15-,16-,17-,18-;;;/m1.../s1
InChIKeyJLNOXHGLKGXDBQ-JDKOHWMVSA-N
XLogP0.35
TPSA138.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate?
The IUPAC name of manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate (CID 58758476) is manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate.
What is the SMILES notation for manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate?
The canonical SMILES for manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate is C1CC[C@H]2NCCN[C@@H]3CCCC[C@H]3NCCNCCN[C@@H]2C1.[Mn].[N-]=C=O.[N-]=C=O.
What is the InChIKey of manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate?
The InChIKey is JLNOXHGLKGXDBQ-JDKOHWMVSA-N. The full InChI is InChI=1S/C18H37N5.2CNO.Mn/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;2*2-1-3;/h15-23H,1-14H2;;;/q;2*-1;/t15-,16-,17-,18-;;;/m1.../s1.
What are the key properties of manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate?
manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate has a molecular weight of 462.50 g/mol, XLogP of 0.35, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate is sourced from PubChem (CID 58758476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).