bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride

C22H36Cl2SiTi-4 — CID 173213166

IUPACbis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.Cl.Cl.[CH2-]C.[CH2-]C.[SiH2]=[Ti]
InChIInChI=1S/2C9H11.2C2H5.2ClH.H2Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;/h2*1-2,4,6,9H,3,5,7H2;2*1H2,2H3;2*1H;1H2;/q4*-1;;;;
InChIKeySJMYANTUEKRKTR-UHFFFAOYSA-N
MW447.39 g/mol
LogP6.58
Rot. Bonds

About bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride (PubChem CID 173213166) has the molecular formula C22H36Cl2SiTi-4 and a molecular weight of 447.39 g/mol. Its IUPAC name is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride.

Molecular Properties

Compound Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride
PubChem CID173213166
Molecular FormulaC22H36Cl2SiTi-4
Molecular Weight447.39 g/mol
Exact Mass446.15
IUPAC Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.Cl.Cl.[CH2-]C.[CH2-]C.[SiH2]=[Ti]
InChIInChI=1S/2C9H11.2C2H5.2ClH.H2Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;/h2*1-2,4,6,9H,3,5,7H2;2*1H2,2H3;2*1H;1H2;/q4*-1;;;;
InChIKeySJMYANTUEKRKTR-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride?
The IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride (CID 173213166) is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride.
What is the SMILES notation for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride?
The canonical SMILES for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.Cl.Cl.[CH2-]C.[CH2-]C.[SiH2]=[Ti].
What is the InChIKey of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride?
The InChIKey is SJMYANTUEKRKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11.2C2H5.2ClH.H2Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;/h2*1-2,4,6,9H,3,5,7H2;2*1H2,2H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride?
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride has a molecular weight of 447.39 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride is sourced from PubChem (CID 173213166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).