2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine

C53H35N7 — CID 164816888

About 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine

2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine (PubChem CID 164816888) has the molecular formula C53H35N7 and a molecular weight of 769.91 g/mol. Its IUPAC name is 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine
• PubChem CID: 164816888
• Molecular Formula: C53H35N7
• Molecular Weight: 769.91 g/mol
• Exact Mass: 769.30
• IUPAC Name: 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccn5)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H35N7/c1-5-16-36(17-6-1)45-34-46(37-18-7-2-8-19-37)59-53(58-45)42-27-29-55-49(31-42)51-33-43(32-50(56-51)44-26-13-14-28-54-44)40-24-15-25-41(30-40)48-35-47(38-20-9-3-10-21-38)57-52(60-48)39-22-11-4-12-23-39/h1-35H
• InChIKey: HMEZTYSRESTVRE-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.91
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine (CID 164816888) is 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccn5)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine?

The InChIKey is HMEZTYSRESTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N7/c1-5-16-36(17-6-1)45-34-46(37-18-7-2-8-19-37)59-53(58-45)42-27-29-55-49(31-42)51-33-43(32-50(56-51)44-26-13-14-28-54-44)40-24-15-25-41(30-40)48-35-47(38-20-9-3-10-21-38)57-52(60-48)39-22-11-4-12-23-39/h1-35H.

What are the key properties of 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine?

2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine has a molecular weight of 769.91 g/mol, XLogP of 12.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-pyridin-2-yl-2-pyridinyl]-4-pyridinyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 164816888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).