cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)

C60H96CeN4O8 — CID 139163937

IUPACcerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)
SMILESCOc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.[Ce+4]
InChIInChI=1S/4C15H24NO2.Ce/c4*1-14(2,3)11-8-9-13(18-7)12(10-11)16(17)15(4,5)6;/h4*8-10H,1-7H3;/q4*-1;+4
InChIKeyBMPDBZJDCNDKQQ-UHFFFAOYSA-N
MW1141.56 g/mol
LogP16.38
Rot. Bonds8

About cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)

cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline) (PubChem CID 139163937) has the molecular formula C60H96CeN4O8 and a molecular weight of 1141.56 g/mol. Its IUPAC name is cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline).

Molecular Properties

Compound Namecerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)
PubChem CID139163937
Molecular FormulaC60H96CeN4O8
Molecular Weight1141.56 g/mol
Exact Mass1140.63
IUPAC Namecerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)
SMILESCOc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.[Ce+4]
InChIInChI=1S/4C15H24NO2.Ce/c4*1-14(2,3)11-8-9-13(18-7)12(10-11)16(17)15(4,5)6;/h4*8-10H,1-7H3;/q4*-1;+4
InChIKeyBMPDBZJDCNDKQQ-UHFFFAOYSA-N
XLogP16.38
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.56
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258334
5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
CID 115214686
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
N-(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-N-methylacetamide
CID 115139672
1-(5-tert-butyl-2-methoxyphenyl)-1,3-dimethylurea
CID 115168970
4-(5-tert-butyl-2-methoxy-N-methylanilino)butan-1-ol
CID 115217458
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
amino-(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 116939444

Frequently Asked Questions

What is the IUPAC name of cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)?
The IUPAC name of cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline) (CID 139163937) is cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline).
What is the SMILES notation for cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)?
The canonical SMILES for cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline) is COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.COc1ccc(C(C)(C)C)cc1N([O-])C(C)(C)C.[Ce+4].
What is the InChIKey of cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)?
The InChIKey is BMPDBZJDCNDKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H24NO2.Ce/c4*1-14(2,3)11-8-9-13(18-7)12(10-11)16(17)15(4,5)6;/h4*8-10H,1-7H3;/q4*-1;+4.
What are the key properties of cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)?
cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline) has a molecular weight of 1141.56 g/mol, XLogP of 16.38, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline) is sourced from PubChem (CID 139163937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).