2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione

C28H18N4O4 — CID 177382440

IUPAC2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H18N4O4/c33-26-22-11-4-5-12-23(22)27(34)31(26)28-29-24-16-21(32(35)36)13-14-25(24)30(28)17-18-7-6-10-20(15-18)19-8-2-1-3-9-19/h1-16H,17H2
InChIKeyBTCFRFXRKBIDFS-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.46
Rot. Bonds5

About 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione

2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione (PubChem CID 177382440) has the molecular formula C28H18N4O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione
PubChem CID177382440
Molecular FormulaC28H18N4O4
Molecular Weight474.48 g/mol
Exact Mass474.13
IUPAC Name2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H18N4O4/c33-26-22-11-4-5-12-23(22)27(34)31(26)28-29-24-16-21(32(35)36)13-14-25(24)30(28)17-18-7-6-10-20(15-18)19-8-2-1-3-9-19/h1-16H,17H2
InChIKeyBTCFRFXRKBIDFS-UHFFFAOYSA-N
XLogP5.46
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione (CID 177382440) is 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione?
The InChIKey is BTCFRFXRKBIDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O4/c33-26-22-11-4-5-12-23(22)27(34)31(26)28-29-24-16-21(32(35)36)13-14-25(24)30(28)17-18-7-6-10-20(15-18)19-8-2-1-3-9-19/h1-16H,17H2.
What are the key properties of 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione?
2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione has a molecular weight of 474.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 177382440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).