2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole

C57H40N4 — CID 176622558

About 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole

2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole (PubChem CID 176622558) has the molecular formula C57H40N4 and a molecular weight of 780.98 g/mol. Its IUPAC name is 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
• PubChem CID: 176622558
• Molecular Formula: C57H40N4
• Molecular Weight: 780.98 g/mol
• Exact Mass: 780.33
• IUPAC Name: 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
• SMILES: CCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C57H40N4/c1-2-56-58-52-27-15-16-28-55(52)61(56)45-34-43(51-36-42-21-9-10-23-47(42)48-24-12-13-25-49(48)51)33-44(35-45)57-59-53(41-31-29-39(30-32-41)38-17-5-3-6-18-38)37-54(60-57)50-26-14-11-22-46(50)40-19-7-4-8-20-40/h3-37H,2H2,1H3
• InChIKey: NVOFGHPCTJYTKO-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole (CID 176622558) is 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole.

What is the SMILES notation for 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole?

The canonical SMILES for 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole is CCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole?

The InChIKey is NVOFGHPCTJYTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4/c1-2-56-58-52-27-15-16-28-55(52)61(56)45-34-43(51-36-42-21-9-10-23-47(42)48-24-12-13-25-49(48)51)33-44(35-45)57-59-53(41-31-29-39(30-32-41)38-17-5-3-6-18-38)37-54(60-57)50-26-14-11-22-46(50)40-19-7-4-8-20-40/h3-37H,2H2,1H3.

What are the key properties of 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole?

2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole has a molecular weight of 780.98 g/mol, XLogP of 14.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 176622558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).