2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione

C32H22N6O2 — CID 15294079

About 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione

2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione (PubChem CID 15294079) has the molecular formula C32H22N6O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione.

Molecular Properties

• Compound Name: 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione
• PubChem CID: 15294079
• Molecular Formula: C32H22N6O2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione
• SMILES: O=C1c2ccccc2C(=O)c2c1nc(Cc1ccccc1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H22N6O2/c39-30-24-11-5-6-12-25(24)31(40)29-28(30)33-27(18-20-8-2-1-3-9-20)38(29)19-21-14-16-22(17-15-21)23-10-4-7-13-26(23)32-34-36-37-35-32/h1-17H,18-19H2,(H,34,35,36,37)
• InChIKey: SPLJDDKCFRKYIK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione?

The IUPAC name of 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione (CID 15294079) is 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione.

What is the SMILES notation for 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione?

The canonical SMILES for 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nc(Cc1ccccc1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione?

The InChIKey is SPLJDDKCFRKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N6O2/c39-30-24-11-5-6-12-25(24)31(40)29-28(30)33-27(18-20-8-2-1-3-9-20)38(29)19-21-14-16-22(17-15-21)23-10-4-7-13-26(23)32-34-36-37-35-32/h1-17H,18-19H2,(H,34,35,36,37).

What are the key properties of 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione?

2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione has a molecular weight of 522.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 15294079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).