CID 173198933

C18H39Cl2OSi3Zr-4 — CID 173198933

IUPAC—
SMILESC[SiH]C.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]C.[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C5H5.C3H10OSi.C2H7Si.C2H5.CH3.2ClH.H2Si.Zr/c2*1-2-4-5-3-1;1-5(2,3)4;1-3-2;1-2;;;;;/h2*1-3H,4H2;4H,1-3H3;3H,1-2H3;1H2,2H3;1H3;2*1H;1H2;/q2*-1;;;2*-1;;;;
InChIKeyIGZXSZFSBVZIJF-UHFFFAOYSA-N
MW517.90 g/mol
LogP5.16
Rot. Bonds

About CID 173198933

CID 173198933 (PubChem CID 173198933) has the molecular formula C18H39Cl2OSi3Zr-4 and a molecular weight of 517.90 g/mol.

Molecular Properties

Compound NameCID 173198933
PubChem CID173198933
Molecular FormulaC18H39Cl2OSi3Zr-4
Molecular Weight517.90 g/mol
Exact Mass515.08
IUPAC Name—
SMILESC[SiH]C.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]C.[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C5H5.C3H10OSi.C2H7Si.C2H5.CH3.2ClH.H2Si.Zr/c2*1-2-4-5-3-1;1-5(2,3)4;1-3-2;1-2;;;;;/h2*1-3H,4H2;4H,1-3H3;3H,1-2H3;1H2,2H3;1H3;2*1H;1H2;/q2*-1;;;2*-1;;;;
InChIKeyIGZXSZFSBVZIJF-UHFFFAOYSA-N
XLogP5.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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carbanide;cyclopenta-1,3-diene;titanium(2+);hydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 173198933?
The IUPAC name of CID 173198933 (CID 173198933) is not available.
What is the SMILES notation for CID 173198933?
The canonical SMILES for CID 173198933 is C[SiH]C.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]C.[CH3-].[SiH2]=[Zr].
What is the InChIKey of CID 173198933?
The InChIKey is IGZXSZFSBVZIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C3H10OSi.C2H7Si.C2H5.CH3.2ClH.H2Si.Zr/c2*1-2-4-5-3-1;1-5(2,3)4;1-3-2;1-2;;;;;/h2*1-3H,4H2;4H,1-3H3;3H,1-2H3;1H2,2H3;1H3;2*1H;1H2;/q2*-1;;;2*-1;;;;.
What are the key properties of CID 173198933?
CID 173198933 has a molecular weight of 517.90 g/mol, XLogP of 5.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198933 is sourced from PubChem (CID 173198933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).