4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine

C61H40N2 — CID 168777720

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

4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine (PubChem CID 168777720) has the molecular formula C61H40N2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
• PubChem CID: 168777720
• Molecular Formula: C61H40N2
• Molecular Weight: 801.01 g/mol
• Exact Mass: 800.32
• IUPAC Name: 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4ccccc34)cc(-c3ccc(-c4cccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C61H40N2/c1-4-20-42(21-5-1)60-62-57(52-34-17-22-41-19-10-11-29-47(41)52)40-58(63-60)53-38-37-48(50-30-12-13-31-51(50)53)43-23-16-24-44(39-43)49-33-18-36-56-59(49)54-32-14-15-35-55(54)61(56,45-25-6-2-7-26-45)46-27-8-3-9-28-46/h1-40H
• InChIKey: WSWCWVCIQUZUJF-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.01
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine (CID 168777720) is 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine.

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

The canonical SMILES for 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine is c1ccc(-c2nc(-c3cccc4ccccc34)cc(-c3ccc(-c4cccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4)c4ccccc34)n2)cc1.

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

The InChIKey is WSWCWVCIQUZUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2/c1-4-20-42(21-5-1)60-62-57(52-34-17-22-41-19-10-11-29-47(41)52)40-58(63-60)53-38-37-48(50-30-12-13-31-51(50)53)43-23-16-24-44(39-43)49-33-18-36-56-59(49)54-32-14-15-35-55(54)61(56,45-25-6-2-7-26-45)46-27-8-3-9-28-46/h1-40H.

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

4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine has a molecular weight of 801.01 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine is sourced from PubChem (CID 168777720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).