CID 22507900

C27H38Cl2OSiZr — CID 22507900

IUPAC—
SMILESCCCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si](C)O.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C25H31.C2H7OSi.2ClH.Zr/c1-4-6-7-8-10-20-17-23-11-9-12-24(25(23)18-20)22-15-13-21(14-16-22)19(3)5-2;1-4(2)3;;;/h9,11-19H,4-8,10H2,1-3H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyXVLSXTVYBKXVKG-UHFFFAOYSA-L
MW568.82 g/mol
LogP2.10
Rot. Bonds8

About CID 22507900

CID 22507900 (PubChem CID 22507900) has the molecular formula C27H38Cl2OSiZr and a molecular weight of 568.82 g/mol.

Molecular Properties

Compound NameCID 22507900
PubChem CID22507900
Molecular FormulaC27H38Cl2OSiZr
Molecular Weight568.82 g/mol
Exact Mass566.11
IUPAC Name—
SMILESCCCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si](C)O.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C25H31.C2H7OSi.2ClH.Zr/c1-4-6-7-8-10-20-17-23-11-9-12-24(25(23)18-20)22-15-13-21(14-16-22)19(3)5-2;1-4(2)3;;;/h9,11-19H,4-8,10H2,1-3H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyXVLSXTVYBKXVKG-UHFFFAOYSA-L
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
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bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
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CID 173246768
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
CID 173072952
CID 173072952
CID 22507980
CID 22507980
4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
CID 89463920
CID 173246475
CID 173246475
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-butan-2-ylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161411683
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
CID 87965673

Frequently Asked Questions

What is the IUPAC name of CID 22507900?
The IUPAC name of CID 22507900 (CID 22507900) is not available.
What is the SMILES notation for CID 22507900?
The canonical SMILES for CID 22507900 is CCCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si](C)O.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 22507900?
The InChIKey is XVLSXTVYBKXVKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H31.C2H7OSi.2ClH.Zr/c1-4-6-7-8-10-20-17-23-11-9-12-24(25(23)18-20)22-15-13-21(14-16-22)19(3)5-2;1-4(2)3;;;/h9,11-19H,4-8,10H2,1-3H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 22507900?
CID 22507900 has a molecular weight of 568.82 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22507900 is sourced from PubChem (CID 22507900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).