bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)

C68H68B2FeN16 — CID 139136867

About bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)

bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+) (PubChem CID 139136867) has the molecular formula C68H68B2FeN16 and a molecular weight of 1186.87 g/mol. Its IUPAC name is bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+).

Molecular Properties

• Compound Name: bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)
• PubChem CID: 139136867
• Molecular Formula: C68H68B2FeN16
• Molecular Weight: 1186.87 g/mol
• Exact Mass: 1186.53
• IUPAC Name: bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)
• SMILES: CC#N.CC#N.Cc1ccnn1C(n1nccc1C)n1nccc1C.Cc1ccnn1C(n1nccc1C)n1nccc1C.N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/2C19H15BN.2C13H16N6.2C2H3N.Fe/c2*21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-10-4-7-14-17(10)13(18-11(2)5-8-15-18)19-12(3)6-9-16-19;2*1-2-3;/h2*1-15H;2*4-9,13H,1-3H3;2*1H3;/q2*-1;;;;;+2
• InChIKey: YUBODCNZYHJJOT-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 202.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.87
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)?

The IUPAC name of bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+) (CID 139136867) is bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+).

What is the SMILES notation for bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)?

The canonical SMILES for bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+) is CC#N.CC#N.Cc1ccnn1C(n1nccc1C)n1nccc1C.Cc1ccnn1C(n1nccc1C)n1nccc1C.N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[Fe+2].

What is the InChIKey of bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)?

The InChIKey is YUBODCNZYHJJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15BN.2C13H16N6.2C2H3N.Fe/c2*21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-10-4-7-14-17(10)13(18-11(2)5-8-15-18)19-12(3)6-9-16-19;2*1-2-3;/h2*1-15H;2*4-9,13H,1-3H3;2*1H3;/q2*-1;;;;;+2.

What are the key properties of bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+)?

bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+) has a molecular weight of 1186.87 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(1-[bis(5-methylpyrazol-1-yl)methyl]-5-methylpyrazole);bis(cyano(triphenyl)boranuide);iron(2+) is sourced from PubChem (CID 139136867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).