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

C39H64CeN4O8 — CID 139136399

IUPACcerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);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.Cc1ccccc1.[Ce+4]
InChIInChI=1S/4C8H14NO2.C7H8.Ce/c4*1-7(2)5-11-6(9-7)8(3,4)10;1-7-5-3-2-4-6-7;/h4*5H2,1-4H3;2-6H,1H3;/q4*-1;;+4
InChIKeyHNWQZCQVFQTSPY-UHFFFAOYSA-N
MW857.08 g/mol
LogP3.33
Rot. Bonds4

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

cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene (PubChem CID 139136399) has the molecular formula C39H64CeN4O8 and a molecular weight of 857.08 g/mol. Its IUPAC name is cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene.

Molecular Properties

Compound Namecerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene
PubChem CID139136399
Molecular FormulaC39H64CeN4O8
Molecular Weight857.08 g/mol
Exact Mass856.38
IUPAC Namecerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);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.Cc1ccccc1.[Ce+4]
InChIInChI=1S/4C8H14NO2.C7H8.Ce/c4*1-7(2)5-11-6(9-7)8(3,4)10;1-7-5-3-2-4-6-7;/h4*5H2,1-4H3;2-6H,1H3;/q4*-1;;+4
InChIKeyHNWQZCQVFQTSPY-UHFFFAOYSA-N
XLogP3.33
TPSA178.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.08
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene?
The IUPAC name of cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene (CID 139136399) is cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene.
What is the SMILES notation for cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene?
The canonical SMILES for cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);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.Cc1ccccc1.[Ce+4].
What is the InChIKey of cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene?
The InChIKey is HNWQZCQVFQTSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H14NO2.C7H8.Ce/c4*1-7(2)5-11-6(9-7)8(3,4)10;1-7-5-3-2-4-6-7;/h4*5H2,1-4H3;2-6H,1H3;/q4*-1;;+4.
What are the key properties of cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene?
cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene has a molecular weight of 857.08 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(4+);tetrakis(2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-olate);toluene is sourced from PubChem (CID 139136399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).