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15417-85-3 molecular structure
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iridium(1+) ion bis([2-(diphenylphosphanyl)ethyl]diphenylphosphane) methyliumolate chloride

ChemBase ID: 147077
Molecular Formular: C53H48ClIrOP4
Molecular Mass: 1052.512664
Monoisotopic Mass: 1052.19734136
SMILES and InChIs

SMILES:
[C+]#[O-].c1ccc(cc1)P(CCP(c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)P(CCP(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Ir+]
Canonical SMILES:
c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1.[C+]#[O-].[Cl-].[Ir+]
InChI:
InChI=1S/2C26H24P2.CO.ClH.Ir/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2;;/h2*1-20H,21-22H2;;1H;/q;;;;+1/p-1
InChIKey:
OSLZZZLAMGQKFM-UHFFFAOYSA-M

Cite this record

CBID:147077 http://www.chembase.cn/molecule-147077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iridium(1+) ion bis([2-(diphenylphosphanyl)ethyl]diphenylphosphane) methyliumolate chloride
IUPAC Traditional name
iridium(1+) ion bis(diphos) methyliumolate chloride
Synonyms
Bis[1,2-bis(diphenylphosphino)ethane]carbonylchloroiridium(I)
双[1,2-双(二苯基膦基)乙烷]羰基氯铱(I)
CAS Number
15417-85-3
MDL Number
MFCD02686877
PubChem SID
24870911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 473480 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
473480 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.8128  LogD (pH = 7.4) 6.8128 
Log P 6.8128  Molar Refractivity 121.8328 cm3
Polarizability 48.36459 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Linear Formula
[[(C6H5)2PCH2-]2]2Ir(CO)Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 473480 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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