11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride

C39H23ClN2O2 — CID 54214601

IUPAC11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride
SMILESO=C(Cl)c1c2c(c(-c3ccccc3)c(-c3ccccc3)c1-c1ccccc1)-c1nc3cccc(-c4ccccc4)c3n1C2=O
InChIInChI=1S/C39H23ClN2O2/c40-37(43)33-31(26-18-9-3-10-19-26)30(25-16-7-2-8-17-25)32(27-20-11-4-12-21-27)34-35(33)39(44)42-36-28(24-14-5-1-6-15-24)22-13-23-29(36)41-38(34)42/h1-23H
InChIKeyPYGWVYYOEVENQF-UHFFFAOYSA-N
MW587.08 g/mol
LogP9.75
Rot. Bonds5

About 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride

11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride (PubChem CID 54214601) has the molecular formula C39H23ClN2O2 and a molecular weight of 587.08 g/mol. Its IUPAC name is 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride
PubChem CID54214601
Molecular FormulaC39H23ClN2O2
Molecular Weight587.08 g/mol
Exact Mass586.14
IUPAC Name11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride
SMILESO=C(Cl)c1c2c(c(-c3ccccc3)c(-c3ccccc3)c1-c1ccccc1)-c1nc3cccc(-c4ccccc4)c3n1C2=O
InChIInChI=1S/C39H23ClN2O2/c40-37(43)33-31(26-18-9-3-10-19-26)30(25-16-7-2-8-17-25)32(27-20-11-4-12-21-27)34-35(33)39(44)42-36-28(24-14-5-1-6-15-24)22-13-23-29(36)41-38(34)42/h1-23H
InChIKeyPYGWVYYOEVENQF-UHFFFAOYSA-N
XLogP9.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride?
The IUPAC name of 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride (CID 54214601) is 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride.
What is the SMILES notation for 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride?
The canonical SMILES for 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride is O=C(Cl)c1c2c(c(-c3ccccc3)c(-c3ccccc3)c1-c1ccccc1)-c1nc3cccc(-c4ccccc4)c3n1C2=O.
What is the InChIKey of 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride?
The InChIKey is PYGWVYYOEVENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23ClN2O2/c40-37(43)33-31(26-18-9-3-10-19-26)30(25-16-7-2-8-17-25)32(27-20-11-4-12-21-27)34-35(33)39(44)42-36-28(24-14-5-1-6-15-24)22-13-23-29(36)41-38(34)42/h1-23H.
What are the key properties of 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride?
11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride has a molecular weight of 587.08 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-2,3,4,9-tetraphenylisoindolo[2,1-a]benzimidazole-1-carbonyl chloride is sourced from PubChem (CID 54214601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).