CID 87106842

C26H34Cl2SiZr-4 — CID 87106842

IUPAC—
SMILESC[CH-]C.Cc1cc2c(C)cccc2[cH-]1.Cc1cc2c(C)cccc2[cH-]1.Cl.Cl.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C11H11.C3H7.CH3.2ClH.Si.Zr/c2*1-8-6-10-5-3-4-9(2)11(10)7-8;1-3-2;;;;;/h2*3-7H,1-2H3;3H,1-2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyYFMDXLCSPVSKDU-UHFFFAOYSA-N
MW536.77 g/mol
LogP8.49
Rot. Bonds

About CID 87106842

CID 87106842 (PubChem CID 87106842) has the molecular formula C26H34Cl2SiZr-4 and a molecular weight of 536.77 g/mol.

Molecular Properties

Compound NameCID 87106842
PubChem CID87106842
Molecular FormulaC26H34Cl2SiZr-4
Molecular Weight536.77 g/mol
Exact Mass534.09
IUPAC Name—
SMILESC[CH-]C.Cc1cc2c(C)cccc2[cH-]1.Cc1cc2c(C)cccc2[cH-]1.Cl.Cl.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C11H11.C3H7.CH3.2ClH.Si.Zr/c2*1-8-6-10-5-3-4-9(2)11(10)7-8;1-3-2;;;;;/h2*3-7H,1-2H3;3H,1-2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyYFMDXLCSPVSKDU-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 58.49
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 87106842?
The IUPAC name of CID 87106842 (CID 87106842) is not available.
What is the SMILES notation for CID 87106842?
The canonical SMILES for CID 87106842 is C[CH-]C.Cc1cc2c(C)cccc2[cH-]1.Cc1cc2c(C)cccc2[cH-]1.Cl.Cl.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87106842?
The InChIKey is YFMDXLCSPVSKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11.C3H7.CH3.2ClH.Si.Zr/c2*1-8-6-10-5-3-4-9(2)11(10)7-8;1-3-2;;;;;/h2*3-7H,1-2H3;3H,1-2H3;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87106842?
CID 87106842 has a molecular weight of 536.77 g/mol, XLogP of 8.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87106842 is sourced from PubChem (CID 87106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).