CID 22508000

C23H30Cl2OSiZr — CID 22508000

IUPAC—
SMILESCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si](C)O.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H23.C2H7OSi.2ClH.Zr/c1-4-6-16-13-19-7-5-8-20(21(19)14-16)18-11-9-17(10-12-18)15(2)3;1-4(2)3;;;/h5,7-15H,4,6H2,1-3H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyYHPRBAXVFJGLSN-UHFFFAOYSA-L
MW512.71 g/mol
LogP0.54
Rot. Bonds4

About CID 22508000

CID 22508000 (PubChem CID 22508000) has the molecular formula C23H30Cl2OSiZr and a molecular weight of 512.71 g/mol.

Molecular Properties

Compound NameCID 22508000
PubChem CID22508000
Molecular FormulaC23H30Cl2OSiZr
Molecular Weight512.71 g/mol
Exact Mass510.05
IUPAC Name—
SMILESCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si](C)O.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H23.C2H7OSi.2ClH.Zr/c1-4-6-16-13-19-7-5-8-20(21(19)14-16)18-11-9-17(10-12-18)15(2)3;1-4(2)3;;;/h5,7-15H,4,6H2,1-3H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyYHPRBAXVFJGLSN-UHFFFAOYSA-L
XLogP0.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 50.54
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 22508000?
The IUPAC name of CID 22508000 (CID 22508000) is not available.
What is the SMILES notation for CID 22508000?
The canonical SMILES for CID 22508000 is CCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si](C)O.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 22508000?
The InChIKey is YHPRBAXVFJGLSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C2H7OSi.2ClH.Zr/c1-4-6-16-13-19-7-5-8-20(21(19)14-16)18-11-9-17(10-12-18)15(2)3;1-4(2)3;;;/h5,7-15H,4,6H2,1-3H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 22508000?
CID 22508000 has a molecular weight of 512.71 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22508000 is sourced from PubChem (CID 22508000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).