bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)

C102H112B4Br12N24Ni2 — CID 139062352

About bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)

bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide) (PubChem CID 139062352) has the molecular formula C102H112B4Br12N24Ni2 and a molecular weight of 2793.67 g/mol. Its IUPAC name is bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide).

Molecular Properties

• Compound Name: bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)
• PubChem CID: 139062352
• Molecular Formula: C102H112B4Br12N24Ni2
• Molecular Weight: 2793.67 g/mol
• Exact Mass: 2779.88
• IUPAC Name: bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)
• SMILES: Brc1nn([BH-](n2nc(Br)c(Br)c2-c2ccccc2)n2nc(Br)c(Br)c2-c2ccccc2)c(-c2ccccc2)c1Br.Brc1nn([BH-](n2nc(Br)c(Br)c2-c2ccccc2)n2nc(Br)c(Br)c2-c2ccccc2)c(-c2ccccc2)c1Br.CC(C)(C)Cc1ccn([BH-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1.CC(C)(C)Cc1ccn([BH-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1.[Ni+2].[Ni+2]
• InChI: InChI=1S/2C27H16BBr6N6.2C24H40BN6.2Ni/c2*29-19-22(16-10-4-1-5-11-16)38(35-25(19)32)28(39-23(20(30)26(33)36-39)17-12-6-2-7-13-17)40-24(21(31)27(34)37-40)18-14-8-3-9-15-18;2*1-22(2,3)16-19-10-13-29(26-19)25(30-14-11-20(27-30)17-23(4,5)6)31-15-12-21(28-31)18-24(7,8)9;;/h2*1-15,28H;2*10-15,25H,16-18H2,1-9H3;;/q4*-1;2*+2
• InChIKey: KBURLWJFLRMKNY-UHFFFAOYSA-N
• XLogP: 28.43
• TPSA: 213.84 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2793.67
LogP ≤ 5	28.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)?

The IUPAC name of bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide) (CID 139062352) is bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide).

What is the SMILES notation for bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)?

The canonical SMILES for bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide) is Brc1nn([BH-](n2nc(Br)c(Br)c2-c2ccccc2)n2nc(Br)c(Br)c2-c2ccccc2)c(-c2ccccc2)c1Br.Brc1nn([BH-](n2nc(Br)c(Br)c2-c2ccccc2)n2nc(Br)c(Br)c2-c2ccccc2)c(-c2ccccc2)c1Br.CC(C)(C)Cc1ccn([BH-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1.CC(C)(C)Cc1ccn([BH-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1.[Ni+2].[Ni+2].

What is the InChIKey of bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)?

The InChIKey is KBURLWJFLRMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H16BBr6N6.2C24H40BN6.2Ni/c2*29-19-22(16-10-4-1-5-11-16)38(35-25(19)32)28(39-23(20(30)26(33)36-39)17-12-6-2-7-13-17)40-24(21(31)27(34)37-40)18-14-8-3-9-15-18;2*1-22(2,3)16-19-10-13-29(26-19)25(30-14-11-20(27-30)17-23(4,5)6)31-15-12-21(28-31)18-24(7,8)9;;/h2*1-15,28H;2*10-15,25H,16-18H2,1-9H3;;/q4*-1;2*+2.

What are the key properties of bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide)?

bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide) has a molecular weight of 2793.67 g/mol, XLogP of 28.43, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(nickel(2+));bis(tris(3,4-dibromo-5-phenylpyrazol-1-yl)boranuide);bis(tris[3-(2,2-dimethylpropyl)pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139062352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).