CID 87645887

C23H29O3SiTi-3 — CID 87645887

IUPAC—
SMILESCO.CO.Oc1ccc2ccccc2c1.[CH3-].[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H8O.C9H7.2CH4O.2CH3.Si.Ti/c11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;/h1-7,11H;1-7H;2*2H,1H3;2*1H3;;/q;-1;;;2*-1;;
InChIKeyNUXBHQHEIQFDRP-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.84
Rot. Bonds

About CID 87645887

CID 87645887 (PubChem CID 87645887) has the molecular formula C23H29O3SiTi-3 and a molecular weight of 429.44 g/mol.

Molecular Properties

Compound NameCID 87645887
PubChem CID87645887
Molecular FormulaC23H29O3SiTi-3
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name—
SMILESCO.CO.Oc1ccc2ccccc2c1.[CH3-].[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H8O.C9H7.2CH4O.2CH3.Si.Ti/c11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;/h1-7,11H;1-7H;2*2H,1H3;2*1H3;;/q;-1;;;2*-1;;
InChIKeyNUXBHQHEIQFDRP-UHFFFAOYSA-N
XLogP4.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 87645887?
The IUPAC name of CID 87645887 (CID 87645887) is not available.
What is the SMILES notation for CID 87645887?
The canonical SMILES for CID 87645887 is CO.CO.Oc1ccc2ccccc2c1.[CH3-].[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87645887?
The InChIKey is NUXBHQHEIQFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O.C9H7.2CH4O.2CH3.Si.Ti/c11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;/h1-7,11H;1-7H;2*2H,1H3;2*1H3;;/q;-1;;;2*-1;;.
What are the key properties of CID 87645887?
CID 87645887 has a molecular weight of 429.44 g/mol, XLogP of 4.84, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87645887 is sourced from PubChem (CID 87645887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).