1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione

C56H46N4O2+2 — CID 123284956

About 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione

1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione (PubChem CID 123284956) has the molecular formula C56H46N4O2+2 and a molecular weight of 807.01 g/mol. Its IUPAC name is 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione.

Molecular Properties

• Compound Name: 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione
• PubChem CID: 123284956
• Molecular Formula: C56H46N4O2+2
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.36
• IUPAC Name: 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione
• SMILES: O=C1c2c([n+](CCc3ccc4ccccc4c3)cn2CCc2ccc3ccccc3c2)C(=O)c2c1n(CCc1ccc3ccccc3c1)c[n+]2CCc1ccc2ccccc2c1
• InChI: InChI=1S/C56H46N4O2/c61-55-51-52(58(30-26-40-18-22-44-10-2-6-14-48(44)34-40)37-57(51)29-25-39-17-21-43-9-1-5-13-47(43)33-39)56(62)54-53(55)59(31-27-41-19-23-45-11-3-7-15-49(45)35-41)38-60(54)32-28-42-20-24-46-12-4-8-16-50(46)36-42/h1-24,33-38H,25-32H2/q+2
• InChIKey: YJHGNSJXCRSLGR-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 51.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione?

The IUPAC name of 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione (CID 123284956) is 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione.

What is the SMILES notation for 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione?

The canonical SMILES for 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione is O=C1c2c([n+](CCc3ccc4ccccc4c3)cn2CCc2ccc3ccccc3c2)C(=O)c2c1n(CCc1ccc3ccccc3c1)c[n+]2CCc1ccc2ccccc2c1.

What is the InChIKey of 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione?

The InChIKey is YJHGNSJXCRSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4O2/c61-55-51-52(58(30-26-40-18-22-44-10-2-6-14-48(44)34-40)37-57(51)29-25-39-17-21-43-9-1-5-13-47(43)33-39)56(62)54-53(55)59(31-27-41-19-23-45-11-3-7-15-49(45)35-41)38-60(54)32-28-42-20-24-46-12-4-8-16-50(46)36-42/h1-24,33-38H,25-32H2/q+2.

What are the key properties of 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione?

1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione has a molecular weight of 807.01 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione is sourced from PubChem (CID 123284956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).