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

C26H48Cl2SiTi-4 — CID 173299518

IUPACbis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
SMILESCCCCC1=CC(CCC)=[C-]C1.CCCCC1=CC(CCC)=[C-]C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Ti]
InChIInChI=1S/2C12H19.2CH3.2ClH.H2Si.Ti/c2*1-3-5-7-12-9-8-11(10-12)6-4-2;;;;;;/h2*10H,3-7,9H2,1-2H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyMGNGKCLBMXWNSV-UHFFFAOYSA-N
MW507.53 g/mol
LogP8.90
Rot. Bonds10

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

bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride (PubChem CID 173299518) has the molecular formula C26H48Cl2SiTi-4 and a molecular weight of 507.53 g/mol. Its IUPAC name is bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride.

Molecular Properties

Compound Namebis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
PubChem CID173299518
Molecular FormulaC26H48Cl2SiTi-4
Molecular Weight507.53 g/mol
Exact Mass506.24
IUPAC Namebis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
SMILESCCCCC1=CC(CCC)=[C-]C1.CCCCC1=CC(CCC)=[C-]C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Ti]
InChIInChI=1S/2C12H19.2CH3.2ClH.H2Si.Ti/c2*1-3-5-7-12-9-8-11(10-12)6-4-2;;;;;;/h2*10H,3-7,9H2,1-2H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyMGNGKCLBMXWNSV-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 58.90
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-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
The IUPAC name of bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride (CID 173299518) is bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride.
What is the SMILES notation for bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
The canonical SMILES for bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride is CCCCC1=CC(CCC)=[C-]C1.CCCCC1=CC(CCC)=[C-]C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Ti].
What is the InChIKey of bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
The InChIKey is MGNGKCLBMXWNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19.2CH3.2ClH.H2Si.Ti/c2*1-3-5-7-12-9-8-11(10-12)6-4-2;;;;;;/h2*10H,3-7,9H2,1-2H3;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride?
bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride has a molecular weight of 507.53 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride is sourced from PubChem (CID 173299518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).