bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc

C124H146B2N16O8Zn2 — CID 139119475

About bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc

bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (PubChem CID 139119475) has the molecular formula C124H146B2N16O8Zn2 and a molecular weight of 2141.04 g/mol. Its IUPAC name is bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc.

Molecular Properties

• Compound Name: bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
• PubChem CID: 139119475
• Molecular Formula: C124H146B2N16O8Zn2
• Molecular Weight: 2141.04 g/mol
• Exact Mass: 2137.03
• IUPAC Name: bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
• SMILES: CC(C)(C)C1=CC(c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)[N+]3=O)cc2)=CC(=O)C1=O.CC(C)(C)C1=CC(c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)[N+]3=O)cc2)=CC(=O)C1=O.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.[Zn].[Zn]
• InChI: InChI=1S/2C39H46BN6.2C23H27N2O4.2Zn/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;2*1-21(2,3)17-12-16(13-18(26)19(17)27)14-8-10-15(11-9-14)20-24(28)22(4,5)23(6,7)25(20)29;;/h2*10-27,40H,1-9H3;2*8-13H,1-7H3;;/q2*-1;2*+1
• InChIKey: HPYIKSSVIDBZCX-UHFFFAOYSA-N
• XLogP: 26.07
• TPSA: 267.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.04
LogP ≤ 5	26.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The IUPAC name of bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (CID 139119475) is bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc.

What is the SMILES notation for bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The canonical SMILES for bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc is CC(C)(C)C1=CC(c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)[N+]3=O)cc2)=CC(=O)C1=O.CC(C)(C)C1=CC(c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)[N+]3=O)cc2)=CC(=O)C1=O.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.[Zn].[Zn].

What is the InChIKey of bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The InChIKey is HPYIKSSVIDBZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H46BN6.2C23H27N2O4.2Zn/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;2*1-21(2,3)17-12-16(13-18(26)19(17)27)14-8-10-15(11-9-14)20-24(28)22(4,5)23(6,7)25(20)29;;/h2*10-27,40H,1-9H3;2*8-13H,1-7H3;;/q2*-1;2*+1;;.

What are the key properties of bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc has a molecular weight of 2141.04 g/mol, XLogP of 26.07, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-tert-butyl-5-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]cyclohexa-3,5-diene-1,2-dione);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc is sourced from PubChem (CID 139119475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).