2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine

C68H50N2 — CID 176794594

About 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine

2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine (PubChem CID 176794594) has the molecular formula C68H50N2 and a molecular weight of 895.16 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine
• PubChem CID: 176794594
• Molecular Formula: C68H50N2
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.40
• IUPAC Name: 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3c4ccccc4c(-c4cccc(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)c4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C68H50N2/c1-3-17-44(18-4-1)52-25-9-10-26-54(52)62-41-63(70-67(69-62)45-19-5-2-6-20-45)66-57-29-13-11-27-55(57)64(56-28-12-14-30-58(56)66)49-24-15-23-48(38-49)53-31-16-32-60-65(53)59-39-46-21-7-8-22-47(46)40-61(59)68(60)50-34-42-33-43(36-50)37-51(68)35-42/h1-32,38-43,50-51H,33-37H2
• InChIKey: VJBPLYKSAWHBHO-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	17.66
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-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine?

The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine (CID 176794594) is 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine?

The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3c4ccccc4c(-c4cccc(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)c4)c4ccccc34)n2)cc1.

What is the InChIKey of 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine?

The InChIKey is VJBPLYKSAWHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N2/c1-3-17-44(18-4-1)52-25-9-10-26-54(52)62-41-63(70-67(69-62)45-19-5-2-6-20-45)66-57-29-13-11-27-55(57)64(56-28-12-14-30-58(56)66)49-24-15-23-48(38-49)53-31-16-32-60-65(53)59-39-46-21-7-8-22-47(46)40-61(59)68(60)50-34-42-33-43(36-50)37-51(68)35-42/h1-32,38-43,50-51H,33-37H2.

What are the key properties of 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine?

2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine has a molecular weight of 895.16 g/mol, XLogP of 17.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine is sourced from PubChem (CID 176794594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).