4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine

C69H45N3 — CID 167363721

About 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine

4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine (PubChem CID 167363721) has the molecular formula C69H45N3 and a molecular weight of 916.14 g/mol. Its IUPAC name is 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine
• PubChem CID: 167363721
• Molecular Formula: C69H45N3
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.36
• IUPAC Name: 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1
• InChI: InChI=1S/C69H45N3/c1-6-21-46(22-7-1)62-45-63(71-69(70-62)55-32-20-31-53(43-55)54-41-42-60-58-35-17-16-33-56(58)57-34-18-19-36-59(57)61(60)44-54)47-37-39-50(40-38-47)64-65(48-23-8-2-9-24-48)67(51-27-12-4-13-28-51)72-68(52-29-14-5-15-30-52)66(64)49-25-10-3-11-26-49/h1-45H
• InChIKey: UIDXWXAMOLLVHX-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine?

The IUPAC name of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine (CID 167363721) is 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1.

What is the InChIKey of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine?

The InChIKey is UIDXWXAMOLLVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N3/c1-6-21-46(22-7-1)62-45-63(71-69(70-62)55-32-20-31-53(43-55)54-41-42-60-58-35-17-16-33-56(58)57-34-18-19-36-59(57)61(60)44-54)47-37-39-50(40-38-47)64-65(48-23-8-2-9-24-48)67(51-27-12-4-13-28-51)72-68(52-29-14-5-15-30-52)66(64)49-25-10-3-11-26-49/h1-45H.

What are the key properties of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine?

4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine has a molecular weight of 916.14 g/mol, XLogP of 18.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine is sourced from PubChem (CID 167363721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).