8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile

C25H28N2O4Si — CID 58501678

IUPAC8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESCCO[Si](CCCCc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12)(OCC)OCC
InChIInChI=1S/C25H28N2O4Si/c1-4-29-32(30-5-2,31-6-3)15-8-7-10-17-13-14-19-22-18(17)11-9-12-20(22)24-23(19)21(16-26)25(28)27-24/h9,11-14H,4-8,10,15H2,1-3H3
InChIKeyDDEWAJKOABLKMR-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.83
Rot. Bonds11

About 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile

8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile (PubChem CID 58501678) has the molecular formula C25H28N2O4Si and a molecular weight of 448.60 g/mol. Its IUPAC name is 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile.

Molecular Properties

Compound Name8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile
PubChem CID58501678
Molecular FormulaC25H28N2O4Si
Molecular Weight448.60 g/mol
Exact Mass448.18
IUPAC Name8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESCCO[Si](CCCCc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12)(OCC)OCC
InChIInChI=1S/C25H28N2O4Si/c1-4-29-32(30-5-2,31-6-3)15-8-7-10-17-13-14-19-22-18(17)11-9-12-20(22)24-23(19)21(16-26)25(28)27-24/h9,11-14H,4-8,10,15H2,1-3H3
InChIKeyDDEWAJKOABLKMR-UHFFFAOYSA-N
XLogP4.83
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The IUPAC name of 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile (CID 58501678) is 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile.
What is the SMILES notation for 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The canonical SMILES for 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile is CCO[Si](CCCCc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12)(OCC)OCC.
What is the InChIKey of 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The InChIKey is DDEWAJKOABLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4Si/c1-4-29-32(30-5-2,31-6-3)15-8-7-10-17-13-14-19-22-18(17)11-9-12-20(22)24-23(19)21(16-26)25(28)27-24/h9,11-14H,4-8,10,15H2,1-3H3.
What are the key properties of 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile has a molecular weight of 448.60 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile is sourced from PubChem (CID 58501678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).