CID 87935934

C23H32Cl2NOSi2Zr — CID 87935934

IUPAC—
SMILESCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H32NOSi2.2ClH.Zr/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
InChIKeyCNWPPJATSUAQLM-UHFFFAOYSA-L
MW556.82 g/mol
LogP-0.33
Rot. Bonds4

About CID 87935934

CID 87935934 (PubChem CID 87935934) has the molecular formula C23H32Cl2NOSi2Zr and a molecular weight of 556.82 g/mol.

Molecular Properties

Compound NameCID 87935934
PubChem CID87935934
Molecular FormulaC23H32Cl2NOSi2Zr
Molecular Weight556.82 g/mol
Exact Mass554.04
IUPAC Name—
SMILESCC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H32NOSi2.2ClH.Zr/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
InChIKeyCNWPPJATSUAQLM-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 ≤ 500556.82
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 87935934?
The IUPAC name of CID 87935934 (CID 87935934) is not available.
What is the SMILES notation for CID 87935934?
The canonical SMILES for CID 87935934 is CC[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87935934?
The InChIKey is CNWPPJATSUAQLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32NOSi2.2ClH.Zr/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 87935934?
CID 87935934 has a molecular weight of 556.82 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 87935934 is sourced from PubChem (CID 87935934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).