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102525-11-1 molecular structure
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iridium(1+) ion 2H-inden-2-ide cycloocta-1,5-diene

ChemBase ID: 141447
Molecular Formular: C17H19Ir
Molecular Mass: 415.54976
Monoisotopic Mass: 416.11160161
SMILES and InChIs

SMILES:
C1C=CCCC=CC1.c1cc2=C[CH-]C=c2cc1.[Ir+]
Canonical SMILES:
[CH-]1C=c2c(=C1)cccc2.C1CC=CCCC=C1.[Ir+]
InChI:
InChI=1S/C9H7.C8H12.Ir/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-8-7-5-3-1;/h1-7H;1-2,7-8H,3-6H2;/q-1;;+1
InChIKey:
SQUBOTFTJNFFSK-UHFFFAOYSA-N

Cite this record

CBID:141447 http://www.chembase.cn/molecule-141447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iridium(1+) ion 2H-inden-2-ide cycloocta-1,5-diene
IUPAC Traditional name
iridium(1+) ion 1,5-cyclooctadiene 2H-inden-2-ide
Synonyms
(1,5-Cyclooctadiene)-η5-indenyl)iridium(I)
(1,5-环辛二烯)-η5-茚)铱
CAS Number
102525-11-1
MDL Number
MFCD07782020
PubChem SID
162235681
PubChem CID
71310634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
685011 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.711124  H Acceptors
H Donor LogD (pH = 5.5) 2.2931 
LogD (pH = 7.4) 2.2931  Log P 3.2502 
Molar Refractivity 38.1652 cm3 Polarizability 16.447489 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-131 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Linear Formula
(C9H7)Ir(C8H12) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685011 external link
Application
Catalyst for C-H activation/borylation
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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