CID 22507980

C22H28Cl2OSiZr — CID 22507980

IUPAC—
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.C[Si](C)O.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H21.C2H7OSi.2ClH.Zr/c1-3-6-16-9-11-17(12-10-16)19-8-5-7-18-13-15(4-2)14-20(18)19;1-4(2)3;;;/h5,7-14H,3-4,6H2,1-2H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyKGZXBYUNEXZQPL-UHFFFAOYSA-L
MW498.68 g/mol
LogP-0.02
Rot. Bonds4

About CID 22507980

CID 22507980 (PubChem CID 22507980) has the molecular formula C22H28Cl2OSiZr and a molecular weight of 498.68 g/mol.

Molecular Properties

Compound NameCID 22507980
PubChem CID22507980
Molecular FormulaC22H28Cl2OSiZr
Molecular Weight498.68 g/mol
Exact Mass496.03
IUPAC Name—
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.C[Si](C)O.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H21.C2H7OSi.2ClH.Zr/c1-3-6-16-9-11-17(12-10-16)19-8-5-7-18-13-15(4-2)14-20(18)19;1-4(2)3;;;/h5,7-14H,3-4,6H2,1-2H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyKGZXBYUNEXZQPL-UHFFFAOYSA-L
XLogP-0.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 5-0.02
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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Frequently Asked Questions

What is the IUPAC name of CID 22507980?
The IUPAC name of CID 22507980 (CID 22507980) is not available.
What is the SMILES notation for CID 22507980?
The canonical SMILES for CID 22507980 is CCCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.C[Si](C)O.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 22507980?
The InChIKey is KGZXBYUNEXZQPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C2H7OSi.2ClH.Zr/c1-3-6-16-9-11-17(12-10-16)19-8-5-7-18-13-15(4-2)14-20(18)19;1-4(2)3;;;/h5,7-14H,3-4,6H2,1-2H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 22507980?
CID 22507980 has a molecular weight of 498.68 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22507980 is sourced from PubChem (CID 22507980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).