bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)

C86H88N4O6Zr — CID 139166847

IUPACbis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)
SMILESCc1cc(CN2CCC[C@H]2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.Cc1cc(CN2CCC[C@H]2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.[Zr+4]
InChIInChI=1S/2C43H45N2O3.Zr/c2*1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38;/h2*2-13,16-23,28-29,39-40,46-47H,14-15,24-27,30-31H2,1H3;/q2*-1;+4/p-2/t2*39-,40-;/m00./s1
InChIKeyCHMZBZUMMITUEN-ZBONUFPBSA-L
MW1364.90 g/mol
LogP12.47
Rot. Bonds20

About bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)

bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+) (PubChem CID 139166847) has the molecular formula C86H88N4O6Zr and a molecular weight of 1364.90 g/mol. Its IUPAC name is bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+).

Molecular Properties

Compound Namebis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)
PubChem CID139166847
Molecular FormulaC86H88N4O6Zr
Molecular Weight1364.90 g/mol
Exact Mass1362.58
IUPAC Namebis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)
SMILESCc1cc(CN2CCC[C@H]2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.Cc1cc(CN2CCC[C@H]2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.[Zr+4]
InChIInChI=1S/2C43H45N2O3.Zr/c2*1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38;/h2*2-13,16-23,28-29,39-40,46-47H,14-15,24-27,30-31H2,1H3;/q2*-1;+4/p-2/t2*39-,40-;/m00./s1
InChIKeyCHMZBZUMMITUEN-ZBONUFPBSA-L
XLogP12.47
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.90
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ZINC;2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;ZINC
CID 153434006
2-[[4,7-Bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)
CID 139166283
hafnium(4+);bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate)
CID 139166846
Benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);oxygen(2-);bis(uranium(4+))
CID 139182709
1,2-dimethoxyethane;bis(europium(3+));bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);oxolane
CID 168331678
1,2-dimethoxyethane;bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);bis(neodymium(3+));oxolane
CID 168331679
bis(1,2-dimethoxyethane);bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);bis(yttrium(3+))
CID 168331680
bis(lanthanum(3+));bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate)
CID 168331682
bis(2,4-ditert-butyl-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol);ytterbium(2+)
CID 176431431
ZINC;2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;ZINC
CID 176443978
Bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(2-[[bis(2-hydroxyethyl)amino]methyl]-4,6-dimethylphenol);tetrakis(2,6-di(propan-2-yl)phenol);oxolane;bis(propan-1-ol);bis(1-propoxypropane);titanium;dihydrate
CID 161737612
Dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide
CID 162278991

Frequently Asked Questions

What is the IUPAC name of bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)?
The IUPAC name of bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+) (CID 139166847) is bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+).
What is the SMILES notation for bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)?
The canonical SMILES for bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+) is Cc1cc(CN2CCC[C@H]2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.Cc1cc(CN2CCC[C@H]2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.[Zr+4].
What is the InChIKey of bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)?
The InChIKey is CHMZBZUMMITUEN-ZBONUFPBSA-L. The full InChI is InChI=1S/2C43H45N2O3.Zr/c2*1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38;/h2*2-13,16-23,28-29,39-40,46-47H,14-15,24-27,30-31H2,1H3;/q2*-1;+4/p-2/t2*39-,40-;/m00./s1.
What are the key properties of bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+)?
bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+) has a molecular weight of 1364.90 g/mol, XLogP of 12.47, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methyl-6-[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);zirconium(4+) is sourced from PubChem (CID 139166847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).