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

C67H44N2 — CID 168776798

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

4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 168776798) has the molecular formula C67H44N2 and a molecular weight of 877.10 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
• PubChem CID: 168776798
• Molecular Formula: C67H44N2
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.35
• IUPAC Name: 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C67H44N2/c1-4-20-48(21-5-1)66-68-63(47-39-37-46(38-40-47)54-33-17-22-45-19-10-11-29-53(45)54)44-64(69-66)59-42-41-55(57-30-12-13-31-58(57)59)49-23-16-24-50(43-49)56-34-18-36-62-65(56)60-32-14-15-35-61(60)67(62,51-25-6-2-7-26-51)52-27-8-3-9-28-52/h1-44H
• InChIKey: FGSXRMKROSZTMJ-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	17.15
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-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?

The IUPAC name of 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 168776798) is 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

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

The canonical SMILES for 4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)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-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?

The InChIKey is FGSXRMKROSZTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N2/c1-4-20-48(21-5-1)66-68-63(47-39-37-46(38-40-47)54-33-17-22-45-19-10-11-29-53(45)54)44-64(69-66)59-42-41-55(57-30-12-13-31-58(57)59)49-23-16-24-50(43-49)56-34-18-36-62-65(56)60-32-14-15-35-61(60)67(62,51-25-6-2-7-26-51)52-27-8-3-9-28-52/h1-44H.

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

4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 877.10 g/mol, XLogP of 17.15, 8 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-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 168776798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).