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

C62H41N3 — CID 168779325

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

4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168779325) has the molecular formula C62H41N3 and a molecular weight of 828.03 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 168779325
• Molecular Formula: C62H41N3
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.33
• IUPAC Name: 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cccc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C62H41N3/c1-4-17-44(18-5-1)61-64-58(43-34-32-42(33-35-43)47-21-16-38-63-41-47)40-59(65-61)55-37-36-50(52-26-10-11-27-53(52)55)45-19-14-20-46(39-45)51-29-15-30-56-54-28-12-13-31-57(54)62(60(51)56,48-22-6-2-7-23-48)49-24-8-3-9-25-49/h1-41H
• InChIKey: SYOKLKLCJFPOQO-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 168779325) is 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

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

The canonical SMILES for 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cccc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)c4ccccc34)n2)cc1.

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

The InChIKey is SYOKLKLCJFPOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3/c1-4-17-44(18-5-1)61-64-58(43-34-32-42(33-35-43)47-21-16-38-63-41-47)40-59(65-61)55-37-36-50(52-26-10-11-27-53(52)55)45-19-14-20-46(39-45)51-29-15-30-56-54-28-12-13-31-57(54)62(60(51)56,48-22-6-2-7-23-48)49-24-8-3-9-25-49/h1-41H.

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

4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 828.03 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168779325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).