4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine

C53H36N2 — CID 168778658

About 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine

4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine (PubChem CID 168778658) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
• PubChem CID: 168778658
• Molecular Formula: C53H36N2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.29
• IUPAC Name: 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)nc(-c5ccccc5)n4)c4ccccc34)cc21
• InChI: InChI=1S/C53H36N2/c1-53(2)48-23-13-12-22-44(48)45-27-24-34(31-49(45)53)36-28-29-46(41-20-10-6-16-37(36)41)51-32-50(54-52(55-51)33-14-4-3-5-15-33)35-25-26-43-40-19-8-7-17-38(40)39-18-9-11-21-42(39)47(43)30-35/h3-32H,1-2H3
• InChIKey: VUULJDOIHVNKMI-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine (CID 168778658) is 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine.

What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)nc(-c5ccccc5)n4)c4ccccc34)cc21.

What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

The InChIKey is VUULJDOIHVNKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-53(2)48-23-13-12-22-44(48)45-27-24-34(31-49(45)53)36-28-29-46(41-20-10-6-16-37(36)41)51-32-50(54-52(55-51)33-14-4-3-5-15-33)35-25-26-43-40-19-8-7-17-38(40)39-18-9-11-21-42(39)47(43)30-35/h3-32H,1-2H3.

What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?

4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine has a molecular weight of 700.89 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 168778658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).