bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride

C40H44Cl2N4O2Zr — CID 175772507

IUPACbis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
SMILESCC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)c(C(C)C)c1.CC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)c(C(C)C)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C20H22N2O.2ClH.Zr/c2*1-12(2)14-9-10-16(18(11-14)13(3)4)19-15-7-5-6-8-17(15)20(23)22-21-19;;;/h2*5-13H,1-4H3,(H,22,23);2*1H;/q;;;;+2/p-2
InChIKeyJHMNFXHUCHVEIU-UHFFFAOYSA-L
MW774.95 g/mol
LogP3.68
Rot. Bonds6

About bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride

bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride (PubChem CID 175772507) has the molecular formula C40H44Cl2N4O2Zr and a molecular weight of 774.95 g/mol. Its IUPAC name is bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
PubChem CID175772507
Molecular FormulaC40H44Cl2N4O2Zr
Molecular Weight774.95 g/mol
Exact Mass772.19
IUPAC Namebis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
SMILESCC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)c(C(C)C)c1.CC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)c(C(C)C)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C20H22N2O.2ClH.Zr/c2*1-12(2)14-9-10-16(18(11-14)13(3)4)19-15-7-5-6-8-17(15)20(23)22-21-19;;;/h2*5-13H,1-4H3,(H,22,23);2*1H;/q;;;;+2/p-2
InChIKeyJHMNFXHUCHVEIU-UHFFFAOYSA-L
XLogP3.68
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.95
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride?
The IUPAC name of bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride (CID 175772507) is bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride.
What is the SMILES notation for bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride?
The canonical SMILES for bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride is CC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)c(C(C)C)c1.CC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)c(C(C)C)c1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride?
The InChIKey is JHMNFXHUCHVEIU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H22N2O.2ClH.Zr/c2*1-12(2)14-9-10-16(18(11-14)13(3)4)19-15-7-5-6-8-17(15)20(23)22-21-19;;;/h2*5-13H,1-4H3,(H,22,23);2*1H;/q;;;;+2/p-2.
What are the key properties of bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride?
bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride has a molecular weight of 774.95 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride is sourced from PubChem (CID 175772507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).