CID 173208649

C21H34Cl2OSi2Ti — CID 173208649

IUPAC—
SMILESCC1=C(C)C(C)[C-]=C1[Si].Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[CH3-].[CH3-].[Si].[Ti+3]
InChIInChI=1S/C11H16O.C8H10Si.2CH3.2ClH.Si.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-5-4-8(9)7(3)6(5)2;;;;;;/h5-7,12H,1-4H3;5H,1-3H3;2*1H3;2*1H;;/q;3*-1;;;;+3
InChIKeyYNBJWZLPOVZLNP-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.19
Rot. Bonds

About CID 173208649

CID 173208649 (PubChem CID 173208649) has the molecular formula C21H34Cl2OSi2Ti and a molecular weight of 477.45 g/mol.

Molecular Properties

Compound NameCID 173208649
PubChem CID173208649
Molecular FormulaC21H34Cl2OSi2Ti
Molecular Weight477.45 g/mol
Exact Mass476.10
IUPAC Name—
SMILESCC1=C(C)C(C)[C-]=C1[Si].Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[CH3-].[CH3-].[Si].[Ti+3]
InChIInChI=1S/C11H16O.C8H10Si.2CH3.2ClH.Si.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-5-4-8(9)7(3)6(5)2;;;;;;/h5-7,12H,1-4H3;5H,1-3H3;2*1H3;2*1H;;/q;3*-1;;;;+3
InChIKeyYNBJWZLPOVZLNP-UHFFFAOYSA-N
XLogP6.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of CID 173208649?
The IUPAC name of CID 173208649 (CID 173208649) is not available.
What is the SMILES notation for CID 173208649?
The canonical SMILES for CID 173208649 is CC1=C(C)C(C)[C-]=C1[Si].Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[CH3-].[CH3-].[Si].[Ti+3].
What is the InChIKey of CID 173208649?
The InChIKey is YNBJWZLPOVZLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C8H10Si.2CH3.2ClH.Si.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-5-4-8(9)7(3)6(5)2;;;;;;/h5-7,12H,1-4H3;5H,1-3H3;2*1H3;2*1H;;/q;3*-1;;;;+3.
What are the key properties of CID 173208649?
CID 173208649 has a molecular weight of 477.45 g/mol, XLogP of 6.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173208649 is sourced from PubChem (CID 173208649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).