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

C138H158B2Cl4N16O8Zn2 — CID 139122803

IUPACbis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]cyclohexa-3,5-diene-1,2-dione);bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
SMILESCC(C)(C)C1=CC(c2ccc(-c3ccc(C4=[N+]([O-])C(C)(C)C(C)(C)[N+]4=O)cc3)cc2)=CC(=O)C1=O.CC(C)(C)C1=CC(c2ccc(-c3ccc(C4=[N+]([O-])C(C)(C)C(C)(C)[N+]4=O)cc3)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.ClCCl.ClCCl.[Zn].[Zn]
InChIInChI=1S/2C39H46BN6.2C29H31N2O4.2CH2Cl2.2Zn/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;2*1-27(2,3)23-16-22(17-24(32)25(23)33)20-10-8-18(9-11-20)19-12-14-21(15-13-19)26-30(34)28(4,5)29(6,7)31(26)35;2*2-1-3;;/h2*10-27,40H,1-9H3;2*8-17H,1-7H3;2*1H2;;/q2*-1;2*+1;;;;
InChIKeyJZYPSVLZYVHZFF-UHFFFAOYSA-N
MW2463.10 g/mol
LogP32.24
Rot. Bonds24

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

bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 139122803) has the molecular formula C138H158B2Cl4N16O8Zn2 and a molecular weight of 2463.10 g/mol. Its IUPAC name is bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 Namebis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]cyclohexa-3,5-diene-1,2-dione);bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
PubChem CID139122803
Molecular FormulaC138H158B2Cl4N16O8Zn2
Molecular Weight2463.10 g/mol
Exact Mass2457.00
IUPAC Namebis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]cyclohexa-3,5-diene-1,2-dione);bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc
SMILESCC(C)(C)C1=CC(c2ccc(-c3ccc(C4=[N+]([O-])C(C)(C)C(C)(C)[N+]4=O)cc3)cc2)=CC(=O)C1=O.CC(C)(C)C1=CC(c2ccc(-c3ccc(C4=[N+]([O-])C(C)(C)C(C)(C)[N+]4=O)cc3)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.ClCCl.ClCCl.[Zn].[Zn]
InChIInChI=1S/2C39H46BN6.2C29H31N2O4.2CH2Cl2.2Zn/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;2*1-27(2,3)23-16-22(17-24(32)25(23)33)20-10-8-18(9-11-20)19-12-14-21(15-13-19)26-30(34)28(4,5)29(6,7)31(26)35;2*2-1-3;;/h2*10-27,40H,1-9H3;2*8-17H,1-7H3;2*1H2;;/q2*-1;2*+1;;;;
InChIKeyJZYPSVLZYVHZFF-UHFFFAOYSA-N
XLogP32.24
TPSA267.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002463.10
LogP ≤ 532.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]cyclohexa-3,5-diene-1,2-dione);bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc (CID 139122803) is bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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(c2ccc(-c3ccc(C4=[N+]([O-])C(C)(C)C(C)(C)[N+]4=O)cc3)cc2)=CC(=O)C1=O.CC(C)(C)C1=CC(c2ccc(-c3ccc(C4=[N+]([O-])C(C)(C)C(C)(C)[N+]4=O)cc3)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.ClCCl.ClCCl.[Zn].[Zn].
What is the InChIKey of bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 JZYPSVLZYVHZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H46BN6.2C29H31N2O4.2CH2Cl2.2Zn/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;2*1-27(2,3)23-16-22(17-24(32)25(23)33)20-10-8-18(9-11-20)19-12-14-21(15-13-19)26-30(34)28(4,5)29(6,7)31(26)35;2*2-1-3;;/h2*10-27,40H,1-9H3;2*8-17H,1-7H3;2*1H2;;/q2*-1;2*+1;;;;.
What are the key properties of bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]cyclohexa-3,5-diene-1,2-dione);bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);zinc?
bis(3-tert-butyl-5-[4-[4-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 2463.10 g/mol, XLogP of 32.24, 24 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-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)phenyl]phenyl]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 139122803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).