carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)

C43H56Cl2N6O3Zr2 — CID 172939060

IUPACcarbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)
SMILESC.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.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/3C13H14N2O.2CH4.2CH3.2ClH.2Zr/c3*1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;;;;;;;;/h3*3-9,16H,1-2H3;2*1H4;2*1H3;2*1H;;/q;;;;;2*-1;;;2*+2/p-2/b14-9+;;;;;;;;;;
InChIKeyYJICBHOSQLEUSO-RKUCASOJSA-L
MW958.31 g/mol
LogP11.62
Rot. Bonds6

About carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)

carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+) (PubChem CID 172939060) has the molecular formula C43H56Cl2N6O3Zr2 and a molecular weight of 958.31 g/mol. Its IUPAC name is carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+).

Molecular Properties

Compound Namecarbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)
PubChem CID172939060
Molecular FormulaC43H56Cl2N6O3Zr2
Molecular Weight958.31 g/mol
Exact Mass954.19
IUPAC Namecarbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)
SMILESC.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.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/3C13H14N2O.2CH4.2CH3.2ClH.2Zr/c3*1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;;;;;;;;/h3*3-9,16H,1-2H3;2*1H4;2*1H3;2*1H;;/q;;;;;2*-1;;;2*+2/p-2/b14-9+;;;;;;;;;;
InChIKeyYJICBHOSQLEUSO-RKUCASOJSA-L
XLogP11.62
TPSA112.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.31
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-Bis(trifluoromethyl)phenyl]iminomethyl]-6-phenylphenol;tetrakis(dichlorotitanium);2-[(3,5-dimethylphenyl)iminomethyl]-6-phenylphenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
CID 157387790
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanyl]-4-methylphenol
CID 57533166
2,4-dimethyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol
CID 57534091
2-tert-butyl-4-methyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;dichlorotitanium
CID 57534787
2-Tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol
CID 76558245
2,4-Dimethyl-6-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanylphenol
CID 76558442
bis(dimethylazanide);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+)
CID 136057235
dichlorotitanium;2-phenyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 136170569
2-cyclohexyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;dichlorotitanium
CID 136170579
dichlorozirconium;2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 136204856
2-anthracen-9-yl-6-[(E)-pyrrol-1-yliminomethyl]phenol;dichlorozirconium
CID 136204861
carbanide;2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+)
CID 136204867

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)?
The IUPAC name of carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+) (CID 172939060) is carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+).
What is the SMILES notation for carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)?
The canonical SMILES for carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+) is C.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.[CH3-].[CH3-].[Zr+2].
What is the InChIKey of carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)?
The InChIKey is YJICBHOSQLEUSO-RKUCASOJSA-L. The full InChI is InChI=1S/3C13H14N2O.2CH4.2CH3.2ClH.2Zr/c3*1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;;;;;;;;/h3*3-9,16H,1-2H3;2*1H4;2*1H3;2*1H;;/q;;;;;2*-1;;;2*+2/p-2/b14-9+;;;;;;;;;;.
What are the key properties of carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)?
carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+) has a molecular weight of 958.31 g/mol, XLogP of 11.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+) is sourced from PubChem (CID 172939060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).