CID 87936096

C23H32Cl2NO2Si2Zr — CID 87936096

IUPAC—
SMILESCCO[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H32NO2Si2.2ClH.Zr/c1-9-25-28(8)21-17-14-15-12-10-11-13-16(15)18(17)20(26-27(5,6)7)19(22(21)28)24-23(2,3)4;;;/h10-14,24H,9H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyJZHLOKPXLNSIRP-UHFFFAOYSA-L
MW572.82 g/mol
LogP-0.82
Rot. Bonds5

About CID 87936096

CID 87936096 (PubChem CID 87936096) has the molecular formula C23H32Cl2NO2Si2Zr and a molecular weight of 572.82 g/mol.

Molecular Properties

Compound NameCID 87936096
PubChem CID87936096
Molecular FormulaC23H32Cl2NO2Si2Zr
Molecular Weight572.82 g/mol
Exact Mass570.04
IUPAC Name—
SMILESCCO[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H32NO2Si2.2ClH.Zr/c1-9-25-28(8)21-17-14-15-12-10-11-13-16(15)18(17)20(26-27(5,6)7)19(22(21)28)24-23(2,3)4;;;/h10-14,24H,9H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyJZHLOKPXLNSIRP-UHFFFAOYSA-L
XLogP-0.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.82
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 87936096?
The IUPAC name of CID 87936096 (CID 87936096) is not available.
What is the SMILES notation for CID 87936096?
The canonical SMILES for CID 87936096 is CCO[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87936096?
The InChIKey is JZHLOKPXLNSIRP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32NO2Si2.2ClH.Zr/c1-9-25-28(8)21-17-14-15-12-10-11-13-16(15)18(17)20(26-27(5,6)7)19(22(21)28)24-23(2,3)4;;;/h10-14,24H,9H2,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936096?
CID 87936096 has a molecular weight of 572.82 g/mol, XLogP of -0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936096 is sourced from PubChem (CID 87936096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).