2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one

C40H22N4O3 — CID 121248023

IUPAC2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
SMILESO=C1c2cc(-n3c4ccccc4c(=O)c4ccccc43)c(-n3c4ccccc4c(=O)c4ccccc43)cc2-c2nc3ccccc3n21
InChIInChI=1S/C40H22N4O3/c45-37-23-11-1-6-16-30(23)42(31-17-7-2-12-24(31)37)35-21-27-28(40(47)44-34-20-10-5-15-29(34)41-39(27)44)22-36(35)43-32-18-8-3-13-25(32)38(46)26-14-4-9-19-33(26)43/h1-22H
InChIKeyJLOZFPXRTNUSCQ-UHFFFAOYSA-N
MW606.64 g/mol
LogP7.62
Rot. Bonds2

About 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one

2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one (PubChem CID 121248023) has the molecular formula C40H22N4O3 and a molecular weight of 606.64 g/mol. Its IUPAC name is 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one.

Molecular Properties

Compound Name2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
PubChem CID121248023
Molecular FormulaC40H22N4O3
Molecular Weight606.64 g/mol
Exact Mass606.17
IUPAC Name2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
SMILESO=C1c2cc(-n3c4ccccc4c(=O)c4ccccc43)c(-n3c4ccccc4c(=O)c4ccccc43)cc2-c2nc3ccccc3n21
InChIInChI=1S/C40H22N4O3/c45-37-23-11-1-6-16-30(23)42(31-17-7-2-12-24(31)37)35-21-27-28(40(47)44-34-20-10-5-15-29(34)41-39(27)44)22-36(35)43-32-18-8-3-13-25(32)38(46)26-14-4-9-19-33(26)43/h1-22H
InChIKeyJLOZFPXRTNUSCQ-UHFFFAOYSA-N
XLogP7.62
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(10-phenylphenazin-5-yl)isoindolo[2,3-a]benzimidazol-11-one
CID 121248025
2-carbazol-9-ylisoindolo[2,3-a]benzimidazol-11-one;2-phenothiazin-10-ylisoindolo[2,3-a]benzimidazol-11-one;2-phenoxazin-10-ylisoindolo[2,3-a]benzimidazol-11-one
CID 158739311
2-(9,9-diphenylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
CID 121248032
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
benzimidazolo[1,2-b][2,6]naphthyridine-5,12-dione
CID 102453647
7-phenylisoindolo[2,3-a]benzimidazol-11-one
CID 23881857
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[1-(3-phenylphenyl)benzimidazol-2-yl]phenyl]carbazole
CID 148971314
5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121247998
2-phenyl-1-[5-(2-phenylbenzimidazol-1-yl)benzo[c]phenanthren-8-yl]benzimidazole
CID 118011357
2-bromoindolo[1,2-a]benzimidazol-11-one
CID 146638668
9-[2-[1-(4-ethenylphenyl)benzimidazol-2-yl]phenyl]carbazole
CID 151226401
5,6-di(carbazol-9-yl)-2-[4-[4-[5,6-di(carbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-2-methylphenyl]isoindole-1,3-dione;5,6-di(carbazol-9-yl)-2-[4-[4-[5,6-di(carbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione
CID 161039264

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
The IUPAC name of 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one (CID 121248023) is 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one.
What is the SMILES notation for 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
The canonical SMILES for 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one is O=C1c2cc(-n3c4ccccc4c(=O)c4ccccc43)c(-n3c4ccccc4c(=O)c4ccccc43)cc2-c2nc3ccccc3n21.
What is the InChIKey of 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
The InChIKey is JLOZFPXRTNUSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O3/c45-37-23-11-1-6-16-30(23)42(31-17-7-2-12-24(31)37)35-21-27-28(40(47)44-34-20-10-5-15-29(34)41-39(27)44)22-36(35)43-32-18-8-3-13-25(32)38(46)26-14-4-9-19-33(26)43/h1-22H.
What are the key properties of 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one has a molecular weight of 606.64 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(9-oxoacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one is sourced from PubChem (CID 121248023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).