2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine

C55H37N5 — CID 121311713

About 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine

2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine (PubChem CID 121311713) has the molecular formula C55H37N5 and a molecular weight of 767.94 g/mol. Its IUPAC name is 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine
• PubChem CID: 121311713
• Molecular Formula: C55H37N5
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.30
• IUPAC Name: 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6ncccn6)cc5)c4)c3)cc(-c3cccc(-c4cccc(-c5ccc(-c6ncccn6)cc5)c4)c3)n2)cc1
• InChI: InChI=1S/C55H37N5/c1-2-10-40(11-3-1)52-36-51(49-18-6-16-47(34-49)45-14-4-12-43(32-45)38-20-24-41(25-21-38)54-56-28-8-29-57-54)37-53(60-52)50-19-7-17-48(35-50)46-15-5-13-44(33-46)39-22-26-42(27-23-39)55-58-30-9-31-59-55/h1-37H
• InChIKey: WJQNGOHTUBYSJF-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine?

The IUPAC name of 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine (CID 121311713) is 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine.

What is the SMILES notation for 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine?

The canonical SMILES for 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6ncccn6)cc5)c4)c3)cc(-c3cccc(-c4cccc(-c5ccc(-c6ncccn6)cc5)c4)c3)n2)cc1.

What is the InChIKey of 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine?

The InChIKey is WJQNGOHTUBYSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5/c1-2-10-40(11-3-1)52-36-51(49-18-6-16-47(34-49)45-14-4-12-43(32-45)38-20-24-41(25-21-38)54-56-28-8-29-57-54)37-53(60-52)50-19-7-17-48(35-50)46-15-5-13-44(33-46)39-22-26-42(27-23-39)55-58-30-9-31-59-55/h1-37H.

What are the key properties of 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine?

2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine has a molecular weight of 767.94 g/mol, XLogP of 13.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[2-phenyl-6-[3-[3-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 121311713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).