CID 173068449

C21H34Cl3OSiTi- — CID 173068449

IUPAC—
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC1=[C-]C(C)C(C)=C1C.C[Si]C.Cl.Cl.[Ti]
InChIInChI=1S/C10H13ClO.C9H13.C2H6Si.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-6,12H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q;-1;;;;
InChIKeyRCYSIXGWBJCWCC-UHFFFAOYSA-N
MW484.81 g/mol
LogP7.69
Rot. Bonds

About CID 173068449

CID 173068449 (PubChem CID 173068449) has the molecular formula C21H34Cl3OSiTi- and a molecular weight of 484.81 g/mol.

Molecular Properties

Compound NameCID 173068449
PubChem CID173068449
Molecular FormulaC21H34Cl3OSiTi-
Molecular Weight484.81 g/mol
Exact Mass483.09
IUPAC Name—
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC1=[C-]C(C)C(C)=C1C.C[Si]C.Cl.Cl.[Ti]
InChIInChI=1S/C10H13ClO.C9H13.C2H6Si.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-6,12H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q;-1;;;;
InChIKeyRCYSIXGWBJCWCC-UHFFFAOYSA-N
XLogP7.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 57.69
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 173068449?
The IUPAC name of CID 173068449 (CID 173068449) is not available.
What is the SMILES notation for CID 173068449?
The canonical SMILES for CID 173068449 is CC(C)(C)c1cc(O)cc(Cl)c1.CC1=[C-]C(C)C(C)=C1C.C[Si]C.Cl.Cl.[Ti].
What is the InChIKey of CID 173068449?
The InChIKey is RCYSIXGWBJCWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO.C9H13.C2H6Si.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-6,12H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q;-1;;;;.
What are the key properties of CID 173068449?
CID 173068449 has a molecular weight of 484.81 g/mol, XLogP of 7.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068449 is sourced from PubChem (CID 173068449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).