2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole

C₅₃H₃₈N₂ — CID 139514376

About 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole

2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole (PubChem CID 139514376) has the molecular formula C₅₃H₃₈N₂ and a molecular weight of 702.90 g/mol. Its IUPAC name is 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole
• PubChem CID: 139514376
• Molecular Formula: C₅₃H₃₈N₂
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.30
• IUPAC Name: 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole
• SMILES: C1=CC2=CC(c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6nc7c(n6-c6ccccc6)C=CCC7)cc5)ccc34)=CCC2C=C1
• InChI: InChI=1S/C53H38N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h1-9,11-19,21-23,25-35H,10,20,24H2
• InChIKey: WELQGLSIEDCVSJ-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole?

The IUPAC name of 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole (CID 139514376) is 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole.

What is the SMILES notation for 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole?

The canonical SMILES for 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole is C1=CC2=CC(c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6nc7c(n6-c6ccccc6)C=CCC7)cc5)ccc34)=CCC2C=C1.

What is the InChIKey of 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole?

The InChIKey is WELQGLSIEDCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h1-9,11-19,21-23,25-35H,10,20,24H2.

What are the key properties of 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole?

2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole has a molecular weight of 702.90 g/mol, XLogP of 13.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole is sourced from PubChem (CID 139514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139514376 — identifiers, structure, computed properties (public domain)

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