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

C106H121B2Cl4N13O6Zn2-2 — CID 139120054

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

3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (PubChem CID 139120054) has the molecular formula C106H121B2Cl4N13O6Zn2-2 and a molecular weight of 1967.43 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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: 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
• PubChem CID: 139120054
• Molecular Formula: C106H121B2Cl4N13O6Zn2-2
• Molecular Weight: 1967.43 g/mol
• Exact Mass: 1961.71
• IUPAC Name: 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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(c2cc(C3=CC(=O)C(=O)C(C(C)(C)C)=C3)cc([N+](=O)[O-])c2)=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.C26H25NO6.2CH2Cl2.2Zn/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;1-25(2,3)19-10-16(12-21(28)23(19)30)14-7-15(9-18(8-14)27(32)33)17-11-20(26(4,5)6)24(31)22(29)13-17;2*2-1-3;;/h2*10-27,40H,1-9H3;7-13H,1-6H3;2*1H2;;/q2*-1
• InChIKey: PYHROHXAVKJJGW-UHFFFAOYSA-N
• XLogP: 25.92
• TPSA: 218.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.43
LogP ≤ 5	25.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-3,5-diene-1,2-dione;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (CID 139120054) is 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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(c2cc(C3=CC(=O)C(=O)C(C(C)(C)C)=C3)cc([N+](=O)[O-])c2)=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 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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 PYHROHXAVKJJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H46BN6.C26H25NO6.2CH2Cl2.2Zn/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;1-25(2,3)19-10-16(12-21(28)23(19)30)14-7-15(9-18(8-14)27(32)33)17-11-20(26(4,5)6)24(31)22(29)13-17;2*2-1-3;;/h2*10-27,40H,1-9H3;7-13H,1-6H3;2*1H2;;/q2*-1;;;;;.

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

3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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 1967.43 g/mol, XLogP of 25.92, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-nitrophenyl]cyclohexa-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 139120054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).