CID 173208554

C17H26Cl3OSiTi — CID 173208554

IUPAC—
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[Si].[Ti+3]
InChIInChI=1S/C10H13ClO.C5H5.2CH3.2ClH.Si.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-2-4-5-3-1;;;;;;/h4-6,12H,1-3H3;1-3H,4H2;2*1H3;2*1H;;/q;3*-1;;;;+3
InChIKeyBAINZUZACRPEBL-UHFFFAOYSA-N
MW428.71 g/mol
LogP6.01
Rot. Bonds

About CID 173208554

CID 173208554 (PubChem CID 173208554) has the molecular formula C17H26Cl3OSiTi and a molecular weight of 428.71 g/mol.

Molecular Properties

Compound NameCID 173208554
PubChem CID173208554
Molecular FormulaC17H26Cl3OSiTi
Molecular Weight428.71 g/mol
Exact Mass427.03
IUPAC Name—
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[Si].[Ti+3]
InChIInChI=1S/C10H13ClO.C5H5.2CH3.2ClH.Si.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-2-4-5-3-1;;;;;;/h4-6,12H,1-3H3;1-3H,4H2;2*1H3;2*1H;;/q;3*-1;;;;+3
InChIKeyBAINZUZACRPEBL-UHFFFAOYSA-N
XLogP6.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 87515323
CID 173068121
CID 173068121
bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 22676282
carbanide;chloromethane;cyclopenta-1,3-diene;titanium(2+)
CID 19077938
carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium
CID 173208512
tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride
CID 175060057
CID 173068855
CID 173068855
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
CID 87665704
3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221882
3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221825
carbanide;tris(cyclopenta-1,3-diene);tris(hafnium(4+));trihydrochloride
CID 173293314

Frequently Asked Questions

What is the IUPAC name of CID 173208554?
The IUPAC name of CID 173208554 (CID 173208554) is not available.
What is the SMILES notation for CID 173208554?
The canonical SMILES for CID 173208554 is CC(C)(C)c1cc(O)cc(Cl)c1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[Si].[Ti+3].
What is the InChIKey of CID 173208554?
The InChIKey is BAINZUZACRPEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO.C5H5.2CH3.2ClH.Si.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-2-4-5-3-1;;;;;;/h4-6,12H,1-3H3;1-3H,4H2;2*1H3;2*1H;;/q;3*-1;;;;+3.
What are the key properties of CID 173208554?
CID 173208554 has a molecular weight of 428.71 g/mol, XLogP of 6.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173208554 is sourced from PubChem (CID 173208554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).