CID 87994766

C18H23Cl2OSiZr-3 — CID 87994766

IUPAC—
SMILESCl.Cl.OCCC1=CC(C2=[C-]C=CC2)c2ccccc21.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C16H15O.2CH3.2ClH.Si.Zr/c17-10-9-13-11-16(12-5-1-2-6-12)15-8-4-3-7-14(13)15;;;;;;/h1-4,7-8,11,16-17H,5,9-10H2;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyQOSUMHOWNJLKIV-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.60
Rot. Bonds3

About CID 87994766

CID 87994766 (PubChem CID 87994766) has the molecular formula C18H23Cl2OSiZr-3 and a molecular weight of 445.60 g/mol.

Molecular Properties

Compound NameCID 87994766
PubChem CID87994766
Molecular FormulaC18H23Cl2OSiZr-3
Molecular Weight445.60 g/mol
Exact Mass443.00
IUPAC Name—
SMILESCl.Cl.OCCC1=CC(C2=[C-]C=CC2)c2ccccc21.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C16H15O.2CH3.2ClH.Si.Zr/c17-10-9-13-11-16(12-5-1-2-6-12)15-8-4-3-7-14(13)15;;;;;;/h1-4,7-8,11,16-17H,5,9-10H2;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyQOSUMHOWNJLKIV-UHFFFAOYSA-N
XLogP4.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of CID 87994766?
The IUPAC name of CID 87994766 (CID 87994766) is not available.
What is the SMILES notation for CID 87994766?
The canonical SMILES for CID 87994766 is Cl.Cl.OCCC1=CC(C2=[C-]C=CC2)c2ccccc21.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87994766?
The InChIKey is QOSUMHOWNJLKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O.2CH3.2ClH.Si.Zr/c17-10-9-13-11-16(12-5-1-2-6-12)15-8-4-3-7-14(13)15;;;;;;/h1-4,7-8,11,16-17H,5,9-10H2;2*1H3;2*1H;;/q3*-1;;;;.
What are the key properties of CID 87994766?
CID 87994766 has a molecular weight of 445.60 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87994766 is sourced from PubChem (CID 87994766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).