carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride

C24H48Cl2O2Si3Zr-4 — CID 173198910

IUPACcarbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride
SMILESC[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C11H19OSi.2CH3.2ClH.H2Si.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;;;;;;/h2*4,7H,5-6,9-10H2,1-3H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyFEENKIADTXFIDV-UHFFFAOYSA-N
MW615.03 g/mol
LogP7.44
Rot. Bonds10

About carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride

carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride (PubChem CID 173198910) has the molecular formula C24H48Cl2O2Si3Zr-4 and a molecular weight of 615.03 g/mol. Its IUPAC name is carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namecarbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride
PubChem CID173198910
Molecular FormulaC24H48Cl2O2Si3Zr-4
Molecular Weight615.03 g/mol
Exact Mass612.14
IUPAC Namecarbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride
SMILESC[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C11H19OSi.2CH3.2ClH.H2Si.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;;;;;;/h2*4,7H,5-6,9-10H2,1-3H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyFEENKIADTXFIDV-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride?
The IUPAC name of carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride (CID 173198910) is carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride.
What is the SMILES notation for carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride?
The canonical SMILES for carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride is C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr].
What is the InChIKey of carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride?
The InChIKey is FEENKIADTXFIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19OSi.2CH3.2ClH.H2Si.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;;;;;;/h2*4,7H,5-6,9-10H2,1-3H3;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride?
carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride has a molecular weight of 615.03 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173198910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).