CID 87936452

C24H27Cl2O2Si2Zr — CID 87936452

IUPAC—
SMILESC[Si](C)(C)OCOC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C24H27O2Si2.2ClH.Zr/c1-27(2,3)26-15-25-22-12-8-11-18(22)21-14-19-17-10-7-6-9-16(17)13-20(19)23-24(21)28(23,4)5;;;/h6-10,12-14H,11,15H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyPKYOEJUBDZLVOO-UHFFFAOYSA-L
MW565.78 g/mol
LogP-0.65
Rot. Bonds5

About CID 87936452

CID 87936452 (PubChem CID 87936452) has the molecular formula C24H27Cl2O2Si2Zr and a molecular weight of 565.78 g/mol.

Molecular Properties

Compound NameCID 87936452
PubChem CID87936452
Molecular FormulaC24H27Cl2O2Si2Zr
Molecular Weight565.78 g/mol
Exact Mass563.00
IUPAC Name—
SMILESC[Si](C)(C)OCOC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C24H27O2Si2.2ClH.Zr/c1-27(2,3)26-15-25-22-12-8-11-18(22)21-14-19-17-10-7-6-9-16(17)13-20(19)23-24(21)28(23,4)5;;;/h6-10,12-14H,11,15H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyPKYOEJUBDZLVOO-UHFFFAOYSA-L
XLogP-0.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87936452?
The IUPAC name of CID 87936452 (CID 87936452) is not available.
What is the SMILES notation for CID 87936452?
The canonical SMILES for CID 87936452 is C[Si](C)(C)OCOC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87936452?
The InChIKey is PKYOEJUBDZLVOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27O2Si2.2ClH.Zr/c1-27(2,3)26-15-25-22-12-8-11-18(22)21-14-19-17-10-7-6-9-16(17)13-20(19)23-24(21)28(23,4)5;;;/h6-10,12-14H,11,15H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936452?
CID 87936452 has a molecular weight of 565.78 g/mol, XLogP of -0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936452 is sourced from PubChem (CID 87936452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).