bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene

C49H86Ce2N4O13 — CID 139136400

IUPACbis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene
SMILESCC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.COCC(C)(C)[O-].COCC(C)(C)[O-].Cc1ccccc1.[Ce+4].[Ce+4].[O-2]
InChIInChI=1S/4C8H14NO2.C7H8.2C5H11O2.2Ce.O/c4*1-7(2)5-11-6(9-7)8(3,4)10;1-7-5-3-2-4-6-7;2*1-5(2,6)4-7-3;;;/h4*5H2,1-4H3;2-6H,1H3;2*4H2,1-3H3;;;/q4*-1;;2*-1;2*+4;-2
InChIKeySUOPXPGUAHGCCS-UHFFFAOYSA-N
MW1219.47 g/mol
LogP2.75
Rot. Bonds8

About bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene

bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene (PubChem CID 139136400) has the molecular formula C49H86Ce2N4O13 and a molecular weight of 1219.47 g/mol. Its IUPAC name is bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene.

Molecular Properties

Compound Namebis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene
PubChem CID139136400
Molecular FormulaC49H86Ce2N4O13
Molecular Weight1219.47 g/mol
Exact Mass1218.43
IUPAC Namebis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene
SMILESCC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.COCC(C)(C)[O-].COCC(C)(C)[O-].Cc1ccccc1.[Ce+4].[Ce+4].[O-2]
InChIInChI=1S/4C8H14NO2.C7H8.2C5H11O2.2Ce.O/c4*1-7(2)5-11-6(9-7)8(3,4)10;1-7-5-3-2-4-6-7;2*1-5(2,6)4-7-3;;;/h4*5H2,1-4H3;2-6H,1H3;2*4H2,1-3H3;;;/q4*-1;;2*-1;2*+4;-2
InChIKeySUOPXPGUAHGCCS-UHFFFAOYSA-N
XLogP2.75
TPSA271.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene
CID 139136399

Frequently Asked Questions

What is the IUPAC name of bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene?
The IUPAC name of bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene (CID 139136400) is bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene.
What is the SMILES notation for bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene?
The canonical SMILES for bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene is CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.CC1(C)COC(C(C)(C)[O-])=N1.COCC(C)(C)[O-].COCC(C)(C)[O-].Cc1ccccc1.[Ce+4].[Ce+4].[O-2].
What is the InChIKey of bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene?
The InChIKey is SUOPXPGUAHGCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H14NO2.C7H8.2C5H11O2.2Ce.O/c4*1-7(2)5-11-6(9-7)8(3,4)10;1-7-5-3-2-4-6-7;2*1-5(2,6)4-7-3;;;/h4*5H2,1-4H3;2-6H,1H3;2*4H2,1-3H3;;;/q4*-1;;2*-1;2*+4;-2.
What are the key properties of bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene?
bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene has a molecular weight of 1219.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cerium(4+));tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);bis(1-methoxy-2-methylpropan-2-olate);oxygen(2-);toluene is sourced from PubChem (CID 139136400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).