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

C109H129B2Cl6N13O4Zn2 — CID 139120052

IUPACdizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride
SMILESCN(C)c1cc(C2=CC(=O)C(=O)C(C(C)(C)C)=C2)cc(C2=CC(=O)C(=O)C(C(C)(C)C)=C2)c1.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.[CH2-]Cl.[Cl-].[Zn+2].[Zn+2]
InChIInChI=1S/2C39H46BN6.C28H31NO4.2CH2Cl2.CH2Cl.ClH.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)21-12-18(14-23(30)25(21)32)16-9-17(11-20(10-16)29(7)8)19-13-22(28(4,5)6)26(33)24(31)15-19;2*2-1-3;1-2;;;/h2*10-27,40H,1-9H3;9-15H,1-8H3;2*1H2;1H2;1H;;/q2*-1;;;;-1;;2*+2/p-1
InChIKeyQRRVUZDEZOZMSH-UHFFFAOYSA-M
MW2050.44 g/mol
LogP24.10
Rot. Bonds21

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

dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride (PubChem CID 139120052) has the molecular formula C109H129B2Cl6N13O4Zn2 and a molecular weight of 2050.44 g/mol. Its IUPAC name is dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride.

Molecular Properties

Compound Namedizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride
PubChem CID139120052
Molecular FormulaC109H129B2Cl6N13O4Zn2
Molecular Weight2050.44 g/mol
Exact Mass2043.72
IUPAC Namedizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride
SMILESCN(C)c1cc(C2=CC(=O)C(=O)C(C(C)(C)C)=C2)cc(C2=CC(=O)C(=O)C(C(C)(C)C)=C2)c1.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.[CH2-]Cl.[Cl-].[Zn+2].[Zn+2]
InChIInChI=1S/2C39H46BN6.C28H31NO4.2CH2Cl2.CH2Cl.ClH.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)21-12-18(14-23(30)25(21)32)16-9-17(11-20(10-16)29(7)8)19-13-22(28(4,5)6)26(33)24(31)15-19;2*2-1-3;1-2;;;/h2*10-27,40H,1-9H3;9-15H,1-8H3;2*1H2;1H2;1H;;/q2*-1;;;;-1;;2*+2/p-1
InChIKeyQRRVUZDEZOZMSH-UHFFFAOYSA-M
XLogP24.10
TPSA178.44 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002050.44
LogP ≤ 524.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}

Analyze dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride?
The IUPAC name of dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride (CID 139120052) is dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride.
What is the SMILES notation for dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride?
The canonical SMILES for dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride is CN(C)c1cc(C2=CC(=O)C(=O)C(C(C)(C)C)=C2)cc(C2=CC(=O)C(=O)C(C(C)(C)C)=C2)c1.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.[CH2-]Cl.[Cl-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride?
The InChIKey is QRRVUZDEZOZMSH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C39H46BN6.C28H31NO4.2CH2Cl2.CH2Cl.ClH.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)21-12-18(14-23(30)25(21)32)16-9-17(11-20(10-16)29(7)8)19-13-22(28(4,5)6)26(33)24(31)15-19;2*2-1-3;1-2;;;/h2*10-27,40H,1-9H3;9-15H,1-8H3;2*1H2;1H2;1H;;/q2*-1;;;;-1;;2*+2/p-1.
What are the key properties of dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride?
dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride has a molecular weight of 2050.44 g/mol, XLogP of 24.10, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;3-tert-butyl-5-[3-(5-tert-butyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-5-(dimethylamino)phenyl]cyclohexa-3,5-diene-1,2-dione;chloromethane;bis(dichloromethane);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide);chloride is sourced from PubChem (CID 139120052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).