dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)

C54H87Cl2N13O3Zr3 — CID 172930489

About dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)

dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+) (PubChem CID 172930489) has the molecular formula C54H87Cl2N13O3Zr3 and a molecular weight of 1310.96 g/mol. Its IUPAC name is dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+).

Molecular Properties

• Compound Name: dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)
• PubChem CID: 172930489
• Molecular Formula: C54H87Cl2N13O3Zr3
• Molecular Weight: 1310.96 g/mol
• Exact Mass: 1305.36
• IUPAC Name: dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)
• SMILES: CN(C)C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.Cc1cc(C)c(O)c(/C=N/n2cccc2)c1.Cc1cc(C)c(O)c(C=Nn2cccc2)c1.Cc1cc(C)c(O)c(C=Nn2cccc2)c1.Cl[Zr]Cl.[Zr+2].[Zr+4]
• InChI: InChI=1S/3C13H14N2O.C3H9N.6C2H6N.2ClH.3Zr/c3*1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;1-4(2)3;6*1-3-2;;;;;/h3*3-9,16H,1-2H3;1-3H3;6*1-2H3;2*1H;;;/q;;;;6*-1;;;2*+2;+4/p-2/b14-9+
• InChIKey: VVCZHCVAOWALPI-RNOHHZGDSA-L
• XLogP: 13.35
• TPSA: 200.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.96
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)?

The IUPAC name of dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+) (CID 172930489) is dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+).

What is the SMILES notation for dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)?

The canonical SMILES for dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+) is CN(C)C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.Cc1cc(C)c(O)c(/C=N/n2cccc2)c1.Cc1cc(C)c(O)c(C=Nn2cccc2)c1.Cc1cc(C)c(O)c(C=Nn2cccc2)c1.Cl[Zr]Cl.[Zr+2].[Zr+4].

What is the InChIKey of dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)?

The InChIKey is VVCZHCVAOWALPI-RNOHHZGDSA-L. The full InChI is InChI=1S/3C13H14N2O.C3H9N.6C2H6N.2ClH.3Zr/c3*1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;1-4(2)3;6*1-3-2;;;;;/h3*3-9,16H,1-2H3;1-3H3;6*1-2H3;2*1H;;;/q;;;;6*-1;;;2*+2;+4/p-2/b14-9+;;;;;;;;;;;;;;.

What are the key properties of dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)?

dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+) has a molecular weight of 1310.96 g/mol, XLogP of 13.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+) is sourced from PubChem (CID 172930489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).