CID 87791885

C18H23Cl2NSiTi-4 — CID 87791885

IUPAC—
SMILESCl.Cl.[C-]1=Cc2ccccc2C1.[CH3-].[CH3-].[NH-]Cc1ccccc1.[Si]=[Ti]
InChIInChI=1S/C9H7.C7H8N.2CH3.2ClH.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-6-7-4-2-1-3-5-7;;;;;;/h1-2,4-6H,7H2;1-5,8H,6H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHKWZYVFWUIQQPM-UHFFFAOYSA-N
MW400.25 g/mol
LogP5.66
Rot. Bonds1

About CID 87791885

CID 87791885 (PubChem CID 87791885) has the molecular formula C18H23Cl2NSiTi-4 and a molecular weight of 400.25 g/mol.

Molecular Properties

Compound NameCID 87791885
PubChem CID87791885
Molecular FormulaC18H23Cl2NSiTi-4
Molecular Weight400.25 g/mol
Exact Mass399.05
IUPAC Name—
SMILESCl.Cl.[C-]1=Cc2ccccc2C1.[CH3-].[CH3-].[NH-]Cc1ccccc1.[Si]=[Ti]
InChIInChI=1S/C9H7.C7H8N.2CH3.2ClH.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-6-7-4-2-1-3-5-7;;;;;;/h1-2,4-6H,7H2;1-5,8H,6H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHKWZYVFWUIQQPM-UHFFFAOYSA-N
XLogP5.66
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.25
LogP ≤ 55.66
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 87791885?
The IUPAC name of CID 87791885 (CID 87791885) is not available.
What is the SMILES notation for CID 87791885?
The canonical SMILES for CID 87791885 is Cl.Cl.[C-]1=Cc2ccccc2C1.[CH3-].[CH3-].[NH-]Cc1ccccc1.[Si]=[Ti].
What is the InChIKey of CID 87791885?
The InChIKey is HKWZYVFWUIQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C7H8N.2CH3.2ClH.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-6-7-4-2-1-3-5-7;;;;;;/h1-2,4-6H,7H2;1-5,8H,6H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87791885?
CID 87791885 has a molecular weight of 400.25 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87791885 is sourced from PubChem (CID 87791885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).