benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)

C66H70B4N36O4Ru4 — CID 139172653

About benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)

benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide) (PubChem CID 139172653) has the molecular formula C66H70B4N36O4Ru4 and a molecular weight of 1879.06 g/mol. Its IUPAC name is benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)
• PubChem CID: 139172653
• Molecular Formula: C66H70B4N36O4Ru4
• Molecular Weight: 1879.06 g/mol
• Exact Mass: 1882.29
• IUPAC Name: benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)
• SMILES: O=NN=O.O=NN=O.[Ru+2].[Ru+2].[Ru+2].[Ru+2].c1ccccc1.c1ccccc1.c1ccccc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1
• InChI: InChI=1S/4C9H10BN6.3C6H6.4C3H3N2.2N2O2.4Ru/c4*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;3*1-2-4-6-5-3-1;4*1-2-4-5-3-1;2*3-1-2-4;;;;/h4*1-10H;3*1-6H;4*1-3H;;;;;;/q4*-1;;;;4*-1;;;4*+2
• InChIKey: UDMIWXLADZBBPF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 439.52 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.06
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)?

The IUPAC name of benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide) (CID 139172653) is benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide).

What is the SMILES notation for benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)?

The canonical SMILES for benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide) is O=NN=O.O=NN=O.[Ru+2].[Ru+2].[Ru+2].[Ru+2].c1ccccc1.c1ccccc1.c1ccccc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.

What is the InChIKey of benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)?

The InChIKey is UDMIWXLADZBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H10BN6.3C6H6.4C3H3N2.2N2O2.4Ru/c4*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;3*1-2-4-6-5-3-1;4*1-2-4-5-3-1;2*3-1-2-4;;;;/h4*1-10H;3*1-6H;4*1-3H;;;;;;/q4*-1;;;;4*-1;;;4*+2.

What are the key properties of benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)?

benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide) has a molecular weight of 1879.06 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139172653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).