CID 172996603

C20H35Cl2SiZr — CID 172996603

IUPAC—
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.C[SiH]C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C9H13.C2H7Si.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;3H,1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyXXYBQVQWSUQTCT-UHFFFAOYSA-N
MW465.72 g/mol
LogP7.09
Rot. Bonds6

About CID 172996603

CID 172996603 (PubChem CID 172996603) has the molecular formula C20H35Cl2SiZr and a molecular weight of 465.72 g/mol.

Molecular Properties

Compound NameCID 172996603
PubChem CID172996603
Molecular FormulaC20H35Cl2SiZr
Molecular Weight465.72 g/mol
Exact Mass463.09
IUPAC Name—
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.C[SiH]C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C9H13.C2H7Si.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;3H,1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyXXYBQVQWSUQTCT-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.09
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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Related Compounds

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bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
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tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
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CID 174921079
bis(2-butylcyclopenta-1,3-diene);ethyl hypochlorite;zirconium(2+)
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CID 173063851
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bis(2-heptylcyclopenta-1,3-diene);iron(2+)
CID 20531351

Frequently Asked Questions

What is the IUPAC name of CID 172996603?
The IUPAC name of CID 172996603 (CID 172996603) is not available.
What is the SMILES notation for CID 172996603?
The canonical SMILES for CID 172996603 is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.C[SiH]C.Cl.Cl.[Zr+2].
What is the InChIKey of CID 172996603?
The InChIKey is XXYBQVQWSUQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.C2H7Si.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;3H,1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of CID 172996603?
CID 172996603 has a molecular weight of 465.72 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172996603 is sourced from PubChem (CID 172996603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).