(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate

C27H18N2O3S — CID 134977944

IUPAC(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate
SMILESN#Cc1cccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C27H18N2O3S/c28-19-22-15-10-18-29-25(21-13-6-2-7-14-21)24(20-11-4-1-5-12-20)27(26(22)29)32-33(30,31)23-16-8-3-9-17-23/h1-18H
InChIKeyNHELIRTWYMKIRS-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.91
Rot. Bonds5

About (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate

(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate (PubChem CID 134977944) has the molecular formula C27H18N2O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate.

Molecular Properties

Compound Name(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate
PubChem CID134977944
Molecular FormulaC27H18N2O3S
Molecular Weight450.52 g/mol
Exact Mass450.10
IUPAC Name(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate
SMILESN#Cc1cccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C27H18N2O3S/c28-19-22-15-10-18-29-25(21-13-6-2-7-14-21)24(20-11-4-1-5-12-20)27(26(22)29)32-33(30,31)23-16-8-3-9-17-23/h1-18H
InChIKeyNHELIRTWYMKIRS-UHFFFAOYSA-N
XLogP5.91
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate?
The IUPAC name of (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate (CID 134977944) is (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate.
What is the SMILES notation for (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate?
The canonical SMILES for (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate is N#Cc1cccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccccc3)c12.
What is the InChIKey of (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate?
The InChIKey is NHELIRTWYMKIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3S/c28-19-22-15-10-18-29-25(21-13-6-2-7-14-21)24(20-11-4-1-5-12-20)27(26(22)29)32-33(30,31)23-16-8-3-9-17-23/h1-18H.
What are the key properties of (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate?
(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate has a molecular weight of 450.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate is sourced from PubChem (CID 134977944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).