4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

C33H28N4O2 — CID 121248100

IUPAC4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2C1=O
InChIInChI=1S/C33H28N4O2/c1-19(2)21-11-9-12-22(20(3)4)30(21)37-31(38)23-13-10-18-28(29(23)32(37)39)36-27-17-8-7-16-26(27)35-25-15-6-5-14-24(25)34-33(35)36/h5-20H,1-4H3
InChIKeyNWUYOYSWVKXXKC-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.48
Rot. Bonds4

About 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 121248100) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID121248100
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC Name4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2C1=O
InChIInChI=1S/C33H28N4O2/c1-19(2)21-11-9-12-22(20(3)4)30(21)37-31(38)23-13-10-18-28(29(23)32(37)39)36-27-17-8-7-16-26(27)35-25-15-6-5-14-24(25)34-33(35)36/h5-20H,1-4H3
InChIKeyNWUYOYSWVKXXKC-UHFFFAOYSA-N
XLogP7.48
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (CID 121248100) is 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2C1=O.
What is the InChIKey of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is NWUYOYSWVKXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c1-19(2)21-11-9-12-22(20(3)4)30(21)37-31(38)23-13-10-18-28(29(23)32(37)39)36-27-17-8-7-16-26(27)35-25-15-6-5-14-24(25)34-33(35)36/h5-20H,1-4H3.
What are the key properties of 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 512.61 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 121248100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).