bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)

C148H244Ce2N8O12 — CID 139041619

IUPACbis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)
SMILESCN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].COCCOC.COCCOC.[Ce+4].[Ce+4]
InChIInChI=1S/4C35H58N2O2.2C4H10O2.2Ce/c4*1-32(2,3)26-18-24(30(38)28(20-26)34(7,8)9)22-37(17-15-16-36(13)14)23-25-19-27(33(4,5)6)21-29(31(25)39)35(10,11)12;2*1-5-3-4-6-2;;/h4*18-21,38-39H,15-17,22-23H2,1-14H3;2*3-4H2,1-2H3;;/q;;;;;;2*+4/p-8
InChIKeyOPPAJLXUFNMOGN-UHFFFAOYSA-F
MW2607.86 g/mol
LogP28.47
Rot. Bonds38

About bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)

bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane) (PubChem CID 139041619) has the molecular formula C148H244Ce2N8O12 and a molecular weight of 2607.86 g/mol. Its IUPAC name is bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane).

Molecular Properties

Compound Namebis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)
PubChem CID139041619
Molecular FormulaC148H244Ce2N8O12
Molecular Weight2607.86 g/mol
Exact Mass2605.68
IUPAC Namebis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)
SMILESCN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].COCCOC.COCCOC.[Ce+4].[Ce+4]
InChIInChI=1S/4C35H58N2O2.2C4H10O2.2Ce/c4*1-32(2,3)26-18-24(30(38)28(20-26)34(7,8)9)22-37(17-15-16-36(13)14)23-25-19-27(33(4,5)6)21-29(31(25)39)35(10,11)12;2*1-5-3-4-6-2;;/h4*18-21,38-39H,15-17,22-23H2,1-14H3;2*3-4H2,1-2H3;;/q;;;;;;2*+4/p-8
InChIKeyOPPAJLXUFNMOGN-UHFFFAOYSA-F
XLogP28.47
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002607.86
LogP ≤ 528.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)?
The IUPAC name of bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane) (CID 139041619) is bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane).
What is the SMILES notation for bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)?
The canonical SMILES for bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane) is CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].COCCOC.COCCOC.[Ce+4].[Ce+4].
What is the InChIKey of bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)?
The InChIKey is OPPAJLXUFNMOGN-UHFFFAOYSA-F. The full InChI is InChI=1S/4C35H58N2O2.2C4H10O2.2Ce/c4*1-32(2,3)26-18-24(30(38)28(20-26)34(7,8)9)22-37(17-15-16-36(13)14)23-25-19-27(33(4,5)6)21-29(31(25)39)35(10,11)12;2*1-5-3-4-6-2;;/h4*18-21,38-39H,15-17,22-23H2,1-14H3;2*3-4H2,1-2H3;;/q;;;;;;2*+4/p-8.
What are the key properties of bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane)?
bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane) has a molecular weight of 2607.86 g/mol, XLogP of 28.47, 38 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cerium(4+));tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[3-(dimethylamino)propyl]amino]methyl]phenolate);bis(1,2-dimethoxyethane) is sourced from PubChem (CID 139041619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).