CID 159522916

C40H42Cl2Si2Ti2 — CID 159522916

IUPAC—
SMILESC[SiH]C.C[SiH]C.[Cl-].[Cl-].[Ti+3].[Ti+3].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C2H7Si.2ClH.2Ti/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;;;/h4*1-7H;2*3H,1-2H3;2*1H;;/q4*-1;;;;;2*+3/p-2
InChIKeyBXXYOUJTKOHGLC-UHFFFAOYSA-L
MW745.59 g/mol
LogP5.28
Rot. Bonds

About CID 159522916

CID 159522916 (PubChem CID 159522916) has the molecular formula C40H42Cl2Si2Ti2 and a molecular weight of 745.59 g/mol.

Molecular Properties

Compound NameCID 159522916
PubChem CID159522916
Molecular FormulaC40H42Cl2Si2Ti2
Molecular Weight745.59 g/mol
Exact Mass744.12
IUPAC Name—
SMILESC[SiH]C.C[SiH]C.[Cl-].[Cl-].[Ti+3].[Ti+3].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C2H7Si.2ClH.2Ti/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;;;/h4*1-7H;2*3H,1-2H3;2*1H;;/q4*-1;;;;;2*+3/p-2
InChIKeyBXXYOUJTKOHGLC-UHFFFAOYSA-L
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.59
LogP ≤ 55.28
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 159522916?
The IUPAC name of CID 159522916 (CID 159522916) is not available.
What is the SMILES notation for CID 159522916?
The canonical SMILES for CID 159522916 is C[SiH]C.C[SiH]C.[Cl-].[Cl-].[Ti+3].[Ti+3].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 159522916?
The InChIKey is BXXYOUJTKOHGLC-UHFFFAOYSA-L. The full InChI is InChI=1S/4C9H7.2C2H7Si.2ClH.2Ti/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;;;/h4*1-7H;2*3H,1-2H3;2*1H;;/q4*-1;;;;;2*+3/p-2.
What are the key properties of CID 159522916?
CID 159522916 has a molecular weight of 745.59 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159522916 is sourced from PubChem (CID 159522916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).