5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc

C113H137B2Cl8N12O4Zn2- — CID 139119744

About 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc

5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (PubChem CID 139119744) has the molecular formula C113H137B2Cl8N12O4Zn2- and a molecular weight of 2163.45 g/mol. Its IUPAC name is 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc.

Molecular Properties

• Compound Name: 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
• PubChem CID: 139119744
• Molecular Formula: C113H137B2Cl8N12O4Zn2-
• Molecular Weight: 2163.45 g/mol
• Exact Mass: 2155.72
• IUPAC Name: 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
• SMILES: CC(C)(C)C1=CC([C+](C2=CC(=O)C(=O)C(C(C)(C)C)=C2)C2C3CC4CC(C3)CC2C4)=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.ClCCl.ClCCl.ClCCl.ClCCl.[Zn].[Zn]
• InChI: InChI=1S/2C39H46BN6.C31H37O4.4CH2Cl2.2Zn/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;1-30(2,3)22-12-20(14-24(32)28(22)34)27(21-13-23(31(4,5)6)29(35)25(33)15-21)26-18-8-16-7-17(10-18)11-19(26)9-16;4*2-1-3;;/h2*10-27,40H,1-9H3;12-19,26H,7-11H2,1-6H3;4*1H2;;/q2*-1;+1
• InChIKey: GMCPRSPGLWSWJF-UHFFFAOYSA-N
• XLogP: 29.88
• TPSA: 175.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.45
LogP ≤ 5	29.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The IUPAC name of 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (CID 139119744) is 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc.

What is the SMILES notation for 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The canonical SMILES for 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc is CC(C)(C)C1=CC([C+](C2=CC(=O)C(=O)C(C(C)(C)C)=C2)C2C3CC4CC(C3)CC2C4)=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.ClCCl.ClCCl.ClCCl.ClCCl.[Zn].[Zn].

What is the InChIKey of 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The InChIKey is GMCPRSPGLWSWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H46BN6.C31H37O4.4CH2Cl2.2Zn/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;1-30(2,3)22-12-20(14-24(32)28(22)34)27(21-13-23(31(4,5)6)29(35)25(33)15-21)26-18-8-16-7-17(10-18)11-19(26)9-16;4*2-1-3;;/h2*10-27,40H,1-9H3;12-19,26H,7-11H2,1-6H3;4*1H2;;/q2*-1;+1;;;;;;.

What are the key properties of 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc has a molecular weight of 2163.45 g/mol, XLogP of 29.88, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-adamantyl-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;tetrakis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc is sourced from PubChem (CID 139119744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).