CID 87500906

C15H24BrCl2NSiZr-4 — CID 87500906

IUPAC—
SMILESBrc1cc2ccccc2[cH-]1.CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C9H6Br.C4H10N.2CH3.2ClH.Si.Zr/c10-9-5-7-3-1-2-4-8(7)6-9;1-4(2,3)5;;;;;;/h1-6H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyLDRXFCKMVIQGNY-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.52
Rot. Bonds

About CID 87500906

CID 87500906 (PubChem CID 87500906) has the molecular formula C15H24BrCl2NSiZr-4 and a molecular weight of 488.48 g/mol.

Molecular Properties

Compound NameCID 87500906
PubChem CID87500906
Molecular FormulaC15H24BrCl2NSiZr-4
Molecular Weight488.48 g/mol
Exact Mass484.93
IUPAC Name—
SMILESBrc1cc2ccccc2[cH-]1.CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C9H6Br.C4H10N.2CH3.2ClH.Si.Zr/c10-9-5-7-3-1-2-4-8(7)6-9;1-4(2,3)5;;;;;;/h1-6H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyLDRXFCKMVIQGNY-UHFFFAOYSA-N
XLogP6.52
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.52
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 87500906?
The IUPAC name of CID 87500906 (CID 87500906) is not available.
What is the SMILES notation for CID 87500906?
The canonical SMILES for CID 87500906 is Brc1cc2ccccc2[cH-]1.CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87500906?
The InChIKey is LDRXFCKMVIQGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br.C4H10N.2CH3.2ClH.Si.Zr/c10-9-5-7-3-1-2-4-8(7)6-9;1-4(2,3)5;;;;;;/h1-6H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87500906?
CID 87500906 has a molecular weight of 488.48 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87500906 is sourced from PubChem (CID 87500906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).