zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

C52H39BN6O3Zn — CID 139154022

IUPACzinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESCC1=CC(=O)C([O-])=CC1=O.[Zn+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C7H6O3.Zn/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-4-2-6(9)7(10)3-5(4)8;/h1-33,46H;2-3,10H,1H3;/q-1;;+2/p-1
InChIKeyLMDJRYDVQJUPPK-UHFFFAOYSA-M
MW872.13 g/mol
LogP9.27
Rot. Bonds9

About zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139154022) has the molecular formula C52H39BN6O3Zn and a molecular weight of 872.13 g/mol. Its IUPAC name is zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139154022
Molecular FormulaC52H39BN6O3Zn
Molecular Weight872.13 g/mol
Exact Mass870.25
IUPAC Namezinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESCC1=CC(=O)C([O-])=CC1=O.[Zn+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C7H6O3.Zn/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-4-2-6(9)7(10)3-5(4)8;/h1-33,46H;2-3,10H,1H3;/q-1;;+2/p-1
InChIKeyLMDJRYDVQJUPPK-UHFFFAOYSA-M
XLogP9.27
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.13
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139154022) is zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is CC1=CC(=O)C([O-])=CC1=O.[Zn+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is LMDJRYDVQJUPPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C7H6O3.Zn/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-4-2-6(9)7(10)3-5(4)8;/h1-33,46H;2-3,10H,1H3;/q-1;;+2/p-1.
What are the key properties of zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 872.13 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139154022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).