5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine

C54H34N6 — CID 164785738

About 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine

5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine (PubChem CID 164785738) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine
• PubChem CID: 164785738
• Molecular Formula: C54H34N6
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.28
• IUPAC Name: 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine
• SMILES: c1cc(-c2cc(-c3cccc(-c4cccc(-c5cncnc5)n4)c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2cccc(-c3cncnc3)n2)c1
• InChI: InChI=1S/C54H34N6/c1-2-15-47-45(13-1)46-14-3-4-16-48(46)50-28-37(21-22-49(47)50)42-26-40(35-9-5-11-38(23-35)51-17-7-19-53(59-51)43-29-55-33-56-30-43)25-41(27-42)36-10-6-12-39(24-36)52-18-8-20-54(60-52)44-31-57-34-58-32-44/h1-34H
• InChIKey: RACZXVXXYXGDHM-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine?

The IUPAC name of 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine (CID 164785738) is 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine.

What is the SMILES notation for 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine?

The canonical SMILES for 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine is c1cc(-c2cc(-c3cccc(-c4cccc(-c5cncnc5)n4)c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2cccc(-c3cncnc3)n2)c1.

What is the InChIKey of 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine?

The InChIKey is RACZXVXXYXGDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c1-2-15-47-45(13-1)46-14-3-4-16-48(46)50-28-37(21-22-49(47)50)42-26-40(35-9-5-11-38(23-35)51-17-7-19-53(59-51)43-29-55-33-56-30-43)25-41(27-42)36-10-6-12-39(24-36)52-18-8-20-54(60-52)44-31-57-34-58-32-44/h1-34H.

What are the key properties of 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine?

5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine has a molecular weight of 766.91 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 164785738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).