About butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide
butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide (PubChem CID 139097402) has the molecular formula C29H43BN8PRh
and a molecular weight of 648.41 g/mol. Its IUPAC name is butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide.
Molecular Properties
| Compound Name | butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide |
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| PubChem CID | 139097402 |
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| Molecular Formula | C29H43BN8PRh |
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| Molecular Weight | 648.41 g/mol |
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| Exact Mass | 648.25 |
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| IUPAC Name | butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide |
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| SMILES | CP(C)C.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.N#C[CH-]CC#N.[H-].[Rh+3] |
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| InChI | InChI=1S/C15H22BN6.C7H8.C4H3N2.C3H9P.Rh.H/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-7-5-3-2-4-6-7;5-3-1-2-4-6;1-4(2)3;;/h7-9,16H,1-6H3;2-6H,1H3;1H,2H2;1-3H3;;/q-1;;-1;;+3;-1 |
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| InChIKey | ZMOFBNHNHGYPOH-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 101.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.41 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide?
The IUPAC name of butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide (CID 139097402) is butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide.
What is the SMILES notation for butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide?
The canonical SMILES for butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide is CP(C)C.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.N#C[CH-]CC#N.[H-].[Rh+3].
What is the InChIKey of butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide?
The InChIKey is ZMOFBNHNHGYPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN6.C7H8.C4H3N2.C3H9P.Rh.H/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-7-5-3-2-4-6-7;5-3-1-2-4-6;1-4(2)3;;/h7-9,16H,1-6H3;2-6H,1H3;1H,2H2;1-3H3;;/q-1;;-1;;+3;-1.
What are the key properties of butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide?
butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide has a molecular weight of 648.41 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedinitrile;hydride;rhodium(3+);toluene;trimethylphosphane;tris(3,5-dimethylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139097402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).