5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc

C108H128B2Cl4N12O4Zn2-2 — CID 139119743

About 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc

5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (PubChem CID 139119743) has the molecular formula C108H128B2Cl4N12O4Zn2-2 and a molecular weight of 1952.51 g/mol. Its IUPAC name is 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc.

Molecular Properties

• Compound Name: 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
• PubChem CID: 139119743
• Molecular Formula: C108H128B2Cl4N12O4Zn2-2
• Molecular Weight: 1952.51 g/mol
• Exact Mass: 1946.77
• IUPAC Name: 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(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)=C2C3CCC2CC3)=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.[Zn].[Zn]
• InChI: InChI=1S/2C39H46BN6.C28H32O4.2CH2Cl2.2Zn/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;1-27(2,3)19-11-17(13-21(29)25(19)31)24(23-15-7-8-16(23)10-9-15)18-12-20(28(4,5)6)26(32)22(30)14-18;2*2-1-3;;/h2*10-27,40H,1-9H3;11-16H,7-10H2,1-6H3;2*1H2;;/q2*-1
• InChIKey: HRDDPHUAGXCFJS-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 175.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.51
LogP ≤ 5	26.51
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The IUPAC name of 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (CID 139119743) is 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc.

What is the SMILES notation for 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The canonical SMILES for 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(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)=C2C3CCC2CC3)=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.[Zn].[Zn].

What is the InChIKey of 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

The InChIKey is HRDDPHUAGXCFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H46BN6.C28H32O4.2CH2Cl2.2Zn/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;1-27(2,3)19-11-17(13-21(29)25(19)31)24(23-15-7-8-16(23)10-9-15)18-12-20(28(4,5)6)26(32)22(30)14-18;2*2-1-3;;/h2*10-27,40H,1-9H3;11-16H,7-10H2,1-6H3;2*1H2;;/q2*-1;;;;;.

What are the key properties of 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?

5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc has a molecular weight of 1952.51 g/mol, XLogP of 26.51, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-bicyclo[2.2.1]heptanylidene-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-3-tert-butylcyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc is sourced from PubChem (CID 139119743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).