CID 173068182

C23H34OSiTi- — CID 173068182

IUPAC—
SMILESC=C(C)C(C)=COc1ccccc1.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Ti]
InChIInChI=1S/C12H14O.C9H13.C2H7Si.Ti/c1-10(2)11(3)9-13-12-7-5-4-6-8-12;1-6-5-7(2)9(4)8(6)3;1-3-2;/h4-9H,1H2,2-3H3;6H,1-4H3;3H,1-2H3;/q;-1;;
InChIKeyVWBKUACYMJYUBH-UHFFFAOYSA-N
MW402.48 g/mol
LogP6.78
Rot. Bonds3

About CID 173068182

CID 173068182 (PubChem CID 173068182) has the molecular formula C23H34OSiTi- and a molecular weight of 402.48 g/mol.

Molecular Properties

Compound NameCID 173068182
PubChem CID173068182
Molecular FormulaC23H34OSiTi-
Molecular Weight402.48 g/mol
Exact Mass402.19
IUPAC Name—
SMILESC=C(C)C(C)=COc1ccccc1.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Ti]
InChIInChI=1S/C12H14O.C9H13.C2H7Si.Ti/c1-10(2)11(3)9-13-12-7-5-4-6-8-12;1-6-5-7(2)9(4)8(6)3;1-3-2;/h4-9H,1H2,2-3H3;6H,1-4H3;3H,1-2H3;/q;-1;;
InChIKeyVWBKUACYMJYUBH-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze CID 173068182 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 173068182?
The IUPAC name of CID 173068182 (CID 173068182) is not available.
What is the SMILES notation for CID 173068182?
The canonical SMILES for CID 173068182 is C=C(C)C(C)=COc1ccccc1.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Ti].
What is the InChIKey of CID 173068182?
The InChIKey is VWBKUACYMJYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.C9H13.C2H7Si.Ti/c1-10(2)11(3)9-13-12-7-5-4-6-8-12;1-6-5-7(2)9(4)8(6)3;1-3-2;/h4-9H,1H2,2-3H3;6H,1-4H3;3H,1-2H3;/q;-1;;.
What are the key properties of CID 173068182?
CID 173068182 has a molecular weight of 402.48 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068182 is sourced from PubChem (CID 173068182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).