CID 87997118

C17H31Cl2NO2SiTi-4 — CID 87997118

IUPAC—
SMILESCC(C)(C)[NH-].CO.Cl.Cl.[CH2-]CO.[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C4H10N.C2H5O.CH4O.CH3.2ClH.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-2-3;1-2;;;;;/h1-7H;5H,1-3H3;3H,1-2H2;2H,1H3;1H3;2*1H;;/q3*-1;;-1;;;;
InChIKeyYZNKABFCIJHVJG-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.73
Rot. Bonds

About CID 87997118

CID 87997118 (PubChem CID 87997118) has the molecular formula C17H31Cl2NO2SiTi-4 and a molecular weight of 428.30 g/mol.

Molecular Properties

Compound NameCID 87997118
PubChem CID87997118
Molecular FormulaC17H31Cl2NO2SiTi-4
Molecular Weight428.30 g/mol
Exact Mass427.10
IUPAC Name—
SMILESCC(C)(C)[NH-].CO.Cl.Cl.[CH2-]CO.[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C4H10N.C2H5O.CH4O.CH3.2ClH.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-2-3;1-2;;;;;/h1-7H;5H,1-3H3;3H,1-2H2;2H,1H3;1H3;2*1H;;/q3*-1;;-1;;;;
InChIKeyYZNKABFCIJHVJG-UHFFFAOYSA-N
XLogP4.73
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 87996994
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CID 87993412
CID 87993412
CID 173212311
CID 173212311
CID 87645887
CID 87645887
CID 87205203
CID 87205203
carbanide;dimethylsilylidenetitanium;bis(1H-inden-1-ide)
CID 173073512
1H-inden-1-ide;titanium;dihydrochloride
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CID 173213072
tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium
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Frequently Asked Questions

What is the IUPAC name of CID 87997118?
The IUPAC name of CID 87997118 (CID 87997118) is not available.
What is the SMILES notation for CID 87997118?
The canonical SMILES for CID 87997118 is CC(C)(C)[NH-].CO.Cl.Cl.[CH2-]CO.[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87997118?
The InChIKey is YZNKABFCIJHVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C4H10N.C2H5O.CH4O.CH3.2ClH.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-2-3;1-2;;;;;/h1-7H;5H,1-3H3;3H,1-2H2;2H,1H3;1H3;2*1H;;/q3*-1;;-1;;;;.
What are the key properties of CID 87997118?
CID 87997118 has a molecular weight of 428.30 g/mol, XLogP of 4.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87997118 is sourced from PubChem (CID 87997118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).