CID 87108807

C23H28Cl2SiZr-4 — CID 87108807

IUPAC—
SMILESC[CH-]C.Cc1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H9.C9H7.C3H7.CH3.2ClH.Si.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;;;/h2-7H,1H3;1-7H;3H,1-2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyDKBOZFDRCFKNLN-UHFFFAOYSA-N
MW494.69 g/mol
LogP7.57
Rot. Bonds

About CID 87108807

CID 87108807 (PubChem CID 87108807) has the molecular formula C23H28Cl2SiZr-4 and a molecular weight of 494.69 g/mol.

Molecular Properties

Compound NameCID 87108807
PubChem CID87108807
Molecular FormulaC23H28Cl2SiZr-4
Molecular Weight494.69 g/mol
Exact Mass492.04
IUPAC Name—
SMILESC[CH-]C.Cc1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H9.C9H7.C3H7.CH3.2ClH.Si.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;;;/h2-7H,1H3;1-7H;3H,1-2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyDKBOZFDRCFKNLN-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 57.57
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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Frequently Asked Questions

What is the IUPAC name of CID 87108807?
The IUPAC name of CID 87108807 (CID 87108807) is not available.
What is the SMILES notation for CID 87108807?
The canonical SMILES for CID 87108807 is C[CH-]C.Cc1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87108807?
The InChIKey is DKBOZFDRCFKNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9.C9H7.C3H7.CH3.2ClH.Si.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;;;/h2-7H,1H3;1-7H;3H,1-2H3;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87108807?
CID 87108807 has a molecular weight of 494.69 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87108807 is sourced from PubChem (CID 87108807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).