dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide

C78H92B2N12SZn2 — CID 139135233

About dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide

dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide (PubChem CID 139135233) has the molecular formula C78H92B2N12SZn2 and a molecular weight of 1382.15 g/mol. Its IUPAC name is dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide.

Molecular Properties

• Compound Name: dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide
• PubChem CID: 139135233
• Molecular Formula: C78H92B2N12SZn2
• Molecular Weight: 1382.15 g/mol
• Exact Mass: 1378.61
• IUPAC Name: dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide
• SMILES: Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.[S-2].[Zn+2].[Zn+2]
• InChI: InChI=1S/2C39H46BN6.S.2Zn/c2*1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;;;/h2*10-27,40H,1-9H3;;;/q2*-1;-2;2*+2
• InChIKey: CGGLITXDUZIYRU-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.15
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide?

The IUPAC name of dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide (CID 139135233) is dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide.

What is the SMILES notation for dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide?

The canonical SMILES for dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide is Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.[S-2].[Zn+2].[Zn+2].

What is the InChIKey of dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide?

The InChIKey is CGGLITXDUZIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H46BN6.S.2Zn/c2*1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;;;/h2*10-27,40H,1-9H3;;;/q2*-1;-2;2*+2.

What are the key properties of dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide?

dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide has a molecular weight of 1382.15 g/mol, XLogP of 18.46, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);sulfide is sourced from PubChem (CID 139135233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).