4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine

C51H36N2 — CID 168779261

About 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine

4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 168779261) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
• PubChem CID: 168779261
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)nc(-c5ccccc5)n4)c4ccccc34)ccc21
• InChI: InChI=1S/C51H36N2/c1-51(2)46-25-11-10-23-43(46)45-31-36(26-29-47(45)51)40-27-28-44(42-22-9-8-21-41(40)42)49-32-48(52-50(53-49)34-15-4-3-5-16-34)37-19-12-18-35(30-37)39-24-13-17-33-14-6-7-20-38(33)39/h3-32H,1-2H3
• InChIKey: FKTIQZHJBVFNQF-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?

The IUPAC name of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 168779261) is 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?

The canonical SMILES for 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)nc(-c5ccccc5)n4)c4ccccc34)ccc21.

What is the InChIKey of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?

The InChIKey is FKTIQZHJBVFNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)46-25-11-10-23-43(46)45-31-36(26-29-47(45)51)40-27-28-44(42-22-9-8-21-41(40)42)49-32-48(52-50(53-49)34-15-4-3-5-16-34)37-19-12-18-35(30-37)39-24-13-17-33-14-6-7-20-38(33)39/h3-32H,1-2H3.

What are the key properties of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?

4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 676.86 g/mol, XLogP of 13.42, 5 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-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 168779261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).