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bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
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ChemBase ID:
139819
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Molecular Formular:
C32H44O8Rh2
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Molecular Mass:
762.49796
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Monoisotopic Mass:
762.11462637
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SMILES and InChIs
SMILES:
CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O.CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O.[Rh][Rh]
Canonical SMILES:
OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C.OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C.[Rh][Rh]
InChI:
InChI=1S/2C16H22O4.2Rh/c2*1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20;;/h2*5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20);;
InChIKey:
OBMUTUNJWNQIAJ-UHFFFAOYSA-N
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Cite this record
CBID:139819 http://www.chembase.cn/molecule-139819.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
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IUPAC Traditional name
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bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
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Synonyms
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Rh2(esp)2
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Bis[rhodium(α,α,α′,α′-tetramethyl-1,3-benzenedipropionic acid)]
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双[(α,α,α′,α′-四甲基-1,3-苯二丙酸)铑]
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.313037
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LogD (pH = 7.4)
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-1.1944817
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Log P
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4.3358808
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Molar Refractivity
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76.0262 cm3
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Polarizability
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29.771084 Å3
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Polar Surface Area
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74.6 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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Acid pKa
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4.1630015
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
662623
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Application Catalyst for an efficient intermolecular amination of tertiary, benzylic C-H bonds.1 Rh2(esp)2: An Exceptionally Efficient and Selective Catalyst for C-H Amination Packaging 100, 500 mg in glass bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent