bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide

C29H34BF3FeN8O2 — CID 139136443

About bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide

bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide (PubChem CID 139136443) has the molecular formula C29H34BF3FeN8O2 and a molecular weight of 650.30 g/mol. Its IUPAC name is bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide
• PubChem CID: 139136443
• Molecular Formula: C29H34BF3FeN8O2
• Molecular Weight: 650.30 g/mol
• Exact Mass: 650.22
• IUPAC Name: bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide
• SMILES: CC#N.CC#N.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C15H22BN6.C10H7F3O2.2C2H3N.Fe/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;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2*1-2-3;/h7-9,16H,1-6H3;1-6,15H;2*1H3;/q-1;;;;+2/p-1/b;9-6-
• InChIKey: UNHQYWDYLYLZHD-CPCIAOLLSA-M
• XLogP: 4.52
• TPSA: 141.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.30
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide?

The IUPAC name of bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide (CID 139136443) is bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide.

What is the SMILES notation for bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide?

The canonical SMILES for bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide is CC#N.CC#N.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Fe+2].

What is the InChIKey of bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide?

The InChIKey is UNHQYWDYLYLZHD-CPCIAOLLSA-M. The full InChI is InChI=1S/C15H22BN6.C10H7F3O2.2C2H3N.Fe/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;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2*1-2-3;/h7-9,16H,1-6H3;1-6,15H;2*1H3;/q-1;;;;+2/p-1/b;9-6-;;;.

What are the key properties of bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide?

bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide has a molecular weight of 650.30 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139136443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).