bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene

C72H98N4O6Sm2 — CID 139172949

IUPACbis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.Cc1ccccc1.Cc1ccccc1.[Sm+3].[Sm+3]
InChIInChI=1S/2C26H36N2O2.2C7H8.2C3H7O.2Sm/c2*1-17-11-19(3)25(29)21(13-17)15-27-9-5-7-23(27)24-8-6-10-28(24)16-22-14-18(2)12-20(4)26(22)30;2*1-7-5-3-2-4-6-7;2*1-3(2)4;;/h2*11-14,23-24,29-30H,5-10,15-16H2,1-4H3;2*2-6H,1H3;2*3H,1-2H3;;/q;;;;2*-1;2*+3/p-4/t2*23-,24+;;;;;;
InChIKeyLBXNIBOQESIYQT-SLSJJQOMSA-J
MW1416.32 g/mol
LogP10.89
Rot. Bonds10

About bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene

bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene (PubChem CID 139172949) has the molecular formula C72H98N4O6Sm2 and a molecular weight of 1416.32 g/mol. Its IUPAC name is bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene.

Molecular Properties

Compound Namebis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene
PubChem CID139172949
Molecular FormulaC72H98N4O6Sm2
Molecular Weight1416.32 g/mol
Exact Mass1418.59
IUPAC Namebis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.Cc1ccccc1.Cc1ccccc1.[Sm+3].[Sm+3]
InChIInChI=1S/2C26H36N2O2.2C7H8.2C3H7O.2Sm/c2*1-17-11-19(3)25(29)21(13-17)15-27-9-5-7-23(27)24-8-6-10-28(24)16-22-14-18(2)12-20(4)26(22)30;2*1-7-5-3-2-4-6-7;2*1-3(2)4;;/h2*11-14,23-24,29-30H,5-10,15-16H2,1-4H3;2*2-6H,1H3;2*3H,1-2H3;;/q;;;;2*-1;2*+3/p-4/t2*23-,24+;;;;;;
InChIKeyLBXNIBOQESIYQT-SLSJJQOMSA-J
XLogP10.89
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.32
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
CID 139123350
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(V)-oxide
CID 132274988
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045646
2-[[(2S)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045647
2-[[(2R)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045648
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
CID 139045649
Bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
CID 139064040
Bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))
CID 139115882
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;ethoxyethane;uranium(3+)
CID 139123340
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);bis(oxygen(2-));uranium
CID 139123344
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);bis(oxygen(2-));uranium
CID 139123345
Dicopper bis(2-[[4-[(3,5-dimethyl-2-oxidophenyl)methyl]piperazin-1-yl]methyl]-4,6-dimethylphenolate)
CID 139130759

Frequently Asked Questions

What is the IUPAC name of bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene?
The IUPAC name of bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene (CID 139172949) is bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene.
What is the SMILES notation for bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene?
The canonical SMILES for bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene is CC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN2CCC[C@@H]2[C@@H]2CCCN2Cc2cc(C)cc(C)c2[O-])c1.Cc1ccccc1.Cc1ccccc1.[Sm+3].[Sm+3].
What is the InChIKey of bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene?
The InChIKey is LBXNIBOQESIYQT-SLSJJQOMSA-J. The full InChI is InChI=1S/2C26H36N2O2.2C7H8.2C3H7O.2Sm/c2*1-17-11-19(3)25(29)21(13-17)15-27-9-5-7-23(27)24-8-6-10-28(24)16-22-14-18(2)12-20(4)26(22)30;2*1-7-5-3-2-4-6-7;2*1-3(2)4;;/h2*11-14,23-24,29-30H,5-10,15-16H2,1-4H3;2*2-6H,1H3;2*3H,1-2H3;;/q;;;;2*-1;2*+3/p-4/t2*23-,24+;;;;;;.
What are the key properties of bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene?
bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene has a molecular weight of 1416.32 g/mol, XLogP of 10.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene is sourced from PubChem (CID 139172949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).