CID 87329168

C19H27Cl2NSiTi-4 — CID 87329168

IUPAC—
SMILESCC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C4H10N.2CH3.2ClH.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-4(2,3)5;;;;;;/h1-9H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHSEYVNVFPHFZFS-UHFFFAOYSA-N
MW416.29 g/mol
LogP6.91
Rot. Bonds

About CID 87329168

CID 87329168 (PubChem CID 87329168) has the molecular formula C19H27Cl2NSiTi-4 and a molecular weight of 416.29 g/mol.

Molecular Properties

Compound NameCID 87329168
PubChem CID87329168
Molecular FormulaC19H27Cl2NSiTi-4
Molecular Weight416.29 g/mol
Exact Mass415.08
IUPAC Name—
SMILESCC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C4H10N.2CH3.2ClH.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-4(2,3)5;;;;;;/h1-9H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHSEYVNVFPHFZFS-UHFFFAOYSA-N
XLogP6.91
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.29
LogP ≤ 56.91
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 87329168?
The IUPAC name of CID 87329168 (CID 87329168) is not available.
What is the SMILES notation for CID 87329168?
The canonical SMILES for CID 87329168 is CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 87329168?
The InChIKey is HSEYVNVFPHFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C4H10N.2CH3.2ClH.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-4(2,3)5;;;;;;/h1-9H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87329168?
CID 87329168 has a molecular weight of 416.29 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87329168 is sourced from PubChem (CID 87329168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).