bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)

C69H68B2N6Ni — CID 139171280

About bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)

bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide) (PubChem CID 139171280) has the molecular formula C69H68B2N6Ni and a molecular weight of 1061.66 g/mol. Its IUPAC name is bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide).

Molecular Properties

• Compound Name: bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)
• PubChem CID: 139171280
• Molecular Formula: C69H68B2N6Ni
• Molecular Weight: 1061.66 g/mol
• Exact Mass: 1060.50
• IUPAC Name: bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)
• SMILES: CC#N.CC#N.[Ni+2].c1ccc(CN2CCCN(Cc3ccccn3)CC2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C24H20B.C17H22N4.2C2H3N.Ni/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-8-18-16(6-1)14-20-10-5-11-21(13-12-20)15-17-7-2-4-9-19-17;2*1-2-3;/h2*1-20H;1-4,6-9H,5,10-15H2;2*1H3;/q2*-1;;;;+2
• InChIKey: XJQSDLHSCFRXBR-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 79.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.66
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)?

The IUPAC name of bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide) (CID 139171280) is bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide).

What is the SMILES notation for bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)?

The canonical SMILES for bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide) is CC#N.CC#N.[Ni+2].c1ccc(CN2CCCN(Cc3ccccn3)CC2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)?

The InChIKey is XJQSDLHSCFRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.C17H22N4.2C2H3N.Ni/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-8-18-16(6-1)14-20-10-5-11-21(13-12-20)15-17-7-2-4-9-19-17;2*1-2-3;/h2*1-20H;1-4,6-9H,5,10-15H2;2*1H3;/q2*-1;;;;+2.

What are the key properties of bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)?

bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide) has a molecular weight of 1061.66 g/mol, XLogP of 9.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide) is sourced from PubChem (CID 139171280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).