CID 173068121

C18H29Cl2O2SiTi- — CID 173068121

IUPAC—
SMILESCOc1cc(O)cc(C(C)(C)C)c1.C[Si]C.Cl.Cl.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C11H16O2.C5H5.C2H6Si.2ClH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-2-4-5-3-1;1-3-2;;;/h5-7,12H,1-4H3;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;
InChIKeyBVNIUYBIJIEFGP-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.63
Rot. Bonds1

About CID 173068121

CID 173068121 (PubChem CID 173068121) has the molecular formula C18H29Cl2O2SiTi- and a molecular weight of 424.29 g/mol.

Molecular Properties

Compound NameCID 173068121
PubChem CID173068121
Molecular FormulaC18H29Cl2O2SiTi-
Molecular Weight424.29 g/mol
Exact Mass423.08
IUPAC Name—
SMILESCOc1cc(O)cc(C(C)(C)C)c1.C[Si]C.Cl.Cl.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C11H16O2.C5H5.C2H6Si.2ClH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-2-4-5-3-1;1-3-2;;;/h5-7,12H,1-4H3;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;
InChIKeyBVNIUYBIJIEFGP-UHFFFAOYSA-N
XLogP5.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 173068121?
The IUPAC name of CID 173068121 (CID 173068121) is not available.
What is the SMILES notation for CID 173068121?
The canonical SMILES for CID 173068121 is COc1cc(O)cc(C(C)(C)C)c1.C[Si]C.Cl.Cl.[C-]1=CC=CC1.[Ti].
What is the InChIKey of CID 173068121?
The InChIKey is BVNIUYBIJIEFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C5H5.C2H6Si.2ClH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-2-4-5-3-1;1-3-2;;;/h5-7,12H,1-4H3;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;.
What are the key properties of CID 173068121?
CID 173068121 has a molecular weight of 424.29 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068121 is sourced from PubChem (CID 173068121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).