CID 87936224

C24H34Cl2NOSi2Ti — CID 87936224

IUPAC—
SMILESCCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H34NOSi2.2ClH.Ti/c1-9-14-28(8)22-18-15-16-12-10-11-13-17(16)19(18)21(26-27(5,6)7)20(23(22)28)25-24(2,3)4;;;/h10-13,15,25H,9,14H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyXYOOQOXEOQIDPY-UHFFFAOYSA-L
MW527.49 g/mol
LogP0.06
Rot. Bonds5

About CID 87936224

CID 87936224 (PubChem CID 87936224) has the molecular formula C24H34Cl2NOSi2Ti and a molecular weight of 527.49 g/mol.

Molecular Properties

Compound NameCID 87936224
PubChem CID87936224
Molecular FormulaC24H34Cl2NOSi2Ti
Molecular Weight527.49 g/mol
Exact Mass526.10
IUPAC Name—
SMILESCCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H34NOSi2.2ClH.Ti/c1-9-14-28(8)22-18-15-16-12-10-11-13-17(16)19(18)21(26-27(5,6)7)20(23(22)28)25-24(2,3)4;;;/h10-13,15,25H,9,14H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyXYOOQOXEOQIDPY-UHFFFAOYSA-L
XLogP0.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of CID 87936224?
The IUPAC name of CID 87936224 (CID 87936224) is not available.
What is the SMILES notation for CID 87936224?
The canonical SMILES for CID 87936224 is CCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of CID 87936224?
The InChIKey is XYOOQOXEOQIDPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34NOSi2.2ClH.Ti/c1-9-14-28(8)22-18-15-16-12-10-11-13-17(16)19(18)21(26-27(5,6)7)20(23(22)28)25-24(2,3)4;;;/h10-13,15,25H,9,14H2,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936224?
CID 87936224 has a molecular weight of 527.49 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936224 is sourced from PubChem (CID 87936224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).