CID 87936222

C23H32Cl2NOSi2Ti — CID 87936222

IUPAC—
SMILESCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C23H32NOSi2.2ClH.Ti/c1-9-27(8)21-17-14-15-12-10-11-13-16(15)18(17)20(25-26(5,6)7)19(22(21)27)24-23(2,3)4;;;/h10-14,24H,9H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyPJRLGUXPFZVISP-UHFFFAOYSA-L
MW513.46 g/mol
LogP-0.33
Rot. Bonds4

About CID 87936222

CID 87936222 (PubChem CID 87936222) has the molecular formula C23H32Cl2NOSi2Ti and a molecular weight of 513.46 g/mol.

Molecular Properties

Compound NameCID 87936222
PubChem CID87936222
Molecular FormulaC23H32Cl2NOSi2Ti
Molecular Weight513.46 g/mol
Exact Mass512.09
IUPAC Name—
SMILESCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C23H32NOSi2.2ClH.Ti/c1-9-27(8)21-17-14-15-12-10-11-13-16(15)18(17)20(25-26(5,6)7)19(22(21)27)24-23(2,3)4;;;/h10-14,24H,9H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyPJRLGUXPFZVISP-UHFFFAOYSA-L
XLogP-0.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 5-0.33
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 87936222?
The IUPAC name of CID 87936222 (CID 87936222) is not available.
What is the SMILES notation for CID 87936222?
The canonical SMILES for CID 87936222 is CC[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 87936222?
The InChIKey is PJRLGUXPFZVISP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32NOSi2.2ClH.Ti/c1-9-27(8)21-17-14-15-12-10-11-13-16(15)18(17)20(25-26(5,6)7)19(22(21)27)24-23(2,3)4;;;/h10-14,24H,9H2,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936222?
CID 87936222 has a molecular weight of 513.46 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936222 is sourced from PubChem (CID 87936222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).