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160335-85-3 molecular structure
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(1R,2'R)-1',1'-dimethyl-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]

ChemBase ID: 151019
Molecular Formular: C22H30Ti
Molecular Mass: 342.3406
Monoisotopic Mass: 342.18269726
SMILES and InChIs

SMILES:
C[Ti]1([C@]2(CC[C@@]31C=CC1=C3CCCC1)C=CC1=C2CCCC1)C
Canonical SMILES:
C[Ti]1(C)[C@@]2(C=CC3=C2CCCC3)CC[C@@]21C=CC1=C2CCCC1
InChI:
InChI=1S/C20H24.2CH3.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h9-12H,1-8,13-14H2;2*1H3;
InChIKey:
QBXGXBXBLPSANA-UHFFFAOYSA-N

Cite this record

CBID:151019 http://www.chembase.cn/molecule-151019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2'R)-1',1'-dimethyl-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
IUPAC Traditional name
(1R,2'R)-1',1'-dimethyl-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
Synonyms
[(R,R)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]dimethyltitanium(IV)
[(R,R)-乙烯基双(4,5,6,7-四氢-1-茚基)]二甲基钛(IV)
CAS Number
160335-85-3
MDL Number
MFCD01863619
PubChem SID
162245178
PubChem CID
56846305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
497460 external link Add to cart Please log in.
Data Source Data ID
PubChem 56846305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.23  LogD (pH = 7.4) 3.23 
Log P 3.23  Molar Refractivity 98.4162 cm3
Polarizability 40.11642 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
76-80 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]21/D -3006°, c = 0.07 in methylene chloride 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
Empirical Formula (Hill Notation)
C22H30Ti expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 497460 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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