CID 87448005

C26H28Cl2Si2Zr — CID 87448005

IUPAC—
SMILESC[Si](C)[Si](C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1c3ccccc3[cH-]c21
InChIInChI=1S/C17H11.C5H5.C4H12Si2.2ClH.Zr/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-2-4-5-3-1;1-5(2)6(3)4;;;/h1-11H;1-3H,4H2;1-4H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHPINYQMEZHCKMI-UHFFFAOYSA-L
MW558.81 g/mol
LogP1.75
Rot. Bonds1

About CID 87448005

CID 87448005 (PubChem CID 87448005) has the molecular formula C26H28Cl2Si2Zr and a molecular weight of 558.81 g/mol.

Molecular Properties

Compound NameCID 87448005
PubChem CID87448005
Molecular FormulaC26H28Cl2Si2Zr
Molecular Weight558.81 g/mol
Exact Mass556.02
IUPAC Name—
SMILESC[Si](C)[Si](C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1c3ccccc3[cH-]c21
InChIInChI=1S/C17H11.C5H5.C4H12Si2.2ClH.Zr/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-2-4-5-3-1;1-5(2)6(3)4;;;/h1-11H;1-3H,4H2;1-4H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHPINYQMEZHCKMI-UHFFFAOYSA-L
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.81
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 87448005?
The IUPAC name of CID 87448005 (CID 87448005) is not available.
What is the SMILES notation for CID 87448005?
The canonical SMILES for CID 87448005 is C[Si](C)[Si](C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1c3ccccc3[cH-]c21.
What is the InChIKey of CID 87448005?
The InChIKey is HPINYQMEZHCKMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H11.C5H5.C4H12Si2.2ClH.Zr/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-2-4-5-3-1;1-5(2)6(3)4;;;/h1-11H;1-3H,4H2;1-4H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87448005?
CID 87448005 has a molecular weight of 558.81 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448005 is sourced from PubChem (CID 87448005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).