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

C50H32N6 — CID 164785747

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

5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine (PubChem CID 164785747) has the molecular formula C50H32N6 and a molecular weight of 716.85 g/mol. Its IUPAC name is 5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine
• PubChem CID: 164785747
• Molecular Formula: C50H32N6
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.27
• IUPAC Name: 5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine
• SMILES: c1cc(-c2cc(-c3cccc(-c4cccc(-c5cncnc5)n4)c3)cc(-c3ccc4ccc5ccccc5c4c3)c2)cc(-c2cccc(-c3cncnc3)n2)c1
• InChI: InChI=1S/C50H32N6/c1-2-12-45-33(7-1)17-18-34-19-20-37(26-46(34)45)42-24-40(35-8-3-10-38(21-35)47-13-5-15-49(55-47)43-27-51-31-52-28-43)23-41(25-42)36-9-4-11-39(22-36)48-14-6-16-50(56-48)44-29-53-32-54-30-44/h1-32H
• InChIKey: IWGDJAZQXOBMIB-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	12.03
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-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine?

The IUPAC name of 5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine (CID 164785747) is 5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine.

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

The canonical SMILES for 5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine is c1cc(-c2cc(-c3cccc(-c4cccc(-c5cncnc5)n4)c3)cc(-c3ccc4ccc5ccccc5c4c3)c2)cc(-c2cccc(-c3cncnc3)n2)c1.

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

The InChIKey is IWGDJAZQXOBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6/c1-2-12-45-33(7-1)17-18-34-19-20-37(26-46(34)45)42-24-40(35-8-3-10-38(21-35)47-13-5-15-49(55-47)43-27-51-31-52-28-43)23-41(25-42)36-9-4-11-39(22-36)48-14-6-16-50(56-48)44-29-53-32-54-30-44/h1-32H.

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

5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine has a molecular weight of 716.85 g/mol, XLogP of 12.03, 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-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 164785747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).