Mrv0541 09231419002D          

 16 10  0  0  0  0            999 V2000
   -2.2392    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    1.7998    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7998    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.2549    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.6347    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.4522   -0.6347    0.0000 Al  0  3  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.2847    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.2847    0.0000 Ti  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  6   4  -1   9  -1  13  -1  14   1  15  -1  16   3
M  END
> <DATABASE_ID>
T3D1534

> <DATABASE_NAME>
t3db

> <SMILES>
C.C.[CH3-].[Al+].[Cl-].[Ti+3].[CH-]1C=CC=C1.[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.2CH4.CH3.Al.ClH.Ti/c2*1-2-4-5-3-1;;;;;;/h2*1-5H;2*1H4;1H3;;1H;/q2*-1;;;-1;+1;;+3/p-1

> <INCHI_KEY>
DAACJUOBIIIHLU-UHFFFAOYSA-M

> <FORMULA>
C13H21AlClTi

> <MOLECULAR_WEIGHT>
287.607

> <EXACT_MASS>
287.062663873

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium(3+) ion λ¹-alumanylium bis(cyclopenta-2,4-dien-1-ide) bis(methane) chloride methanide

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22698850520882

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
titanium(3+) ion λ¹-alumanylium bis(cyclopentadienide) bis(methane) chloride methanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1534

> <NAME>
Tebbe's reagent

> <CAS>
67719-69-1

> <SYNONYMS>
mu-Chloro[di(cyclopenta-2,4-dien-1-yl)]dimethyl(mu-methylene)titaniumaluminum; Tebbe reagent

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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