bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride

C26H48Cl2SiTi-4 — CID 173304762

IUPACbis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
SMILESCCCC1=[C-]CC(C(C)(C)C)=C1.CCCC1=[C-]CC(C(C)(C)C)=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Ti]
InChIInChI=1S/2C12H19.2CH3.2ClH.H2Si.Ti/c2*1-5-6-10-7-8-11(9-10)12(2,3)4;;;;;;/h2*9H,5-6,8H2,1-4H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyRNUCLISCFYFDMY-UHFFFAOYSA-N
MW507.53 g/mol
LogP8.61
Rot. Bonds4

About bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride

bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride (PubChem CID 173304762) has the molecular formula C26H48Cl2SiTi-4 and a molecular weight of 507.53 g/mol. Its IUPAC name is bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride.

Molecular Properties

Compound Namebis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
PubChem CID173304762
Molecular FormulaC26H48Cl2SiTi-4
Molecular Weight507.53 g/mol
Exact Mass506.24
IUPAC Namebis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
SMILESCCCC1=[C-]CC(C(C)(C)C)=C1.CCCC1=[C-]CC(C(C)(C)C)=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Ti]
InChIInChI=1S/2C12H19.2CH3.2ClH.H2Si.Ti/c2*1-5-6-10-7-8-11(9-10)12(2,3)4;;;;;;/h2*9H,5-6,8H2,1-4H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyRNUCLISCFYFDMY-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 58.61
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(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
The IUPAC name of bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride (CID 173304762) is bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride.
What is the SMILES notation for bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
The canonical SMILES for bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride is CCCC1=[C-]CC(C(C)(C)C)=C1.CCCC1=[C-]CC(C(C)(C)C)=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Ti].
What is the InChIKey of bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
The InChIKey is RNUCLISCFYFDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19.2CH3.2ClH.H2Si.Ti/c2*1-5-6-10-7-8-11(9-10)12(2,3)4;;;;;;/h2*9H,5-6,8H2,1-4H3;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride has a molecular weight of 507.53 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride is sourced from PubChem (CID 173304762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).