2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole

C54H32N2O — CID 137473248

About 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole

2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole (PubChem CID 137473248) has the molecular formula C54H32N2O and a molecular weight of 724.86 g/mol. Its IUPAC name is 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
• PubChem CID: 137473248
• Molecular Formula: C54H32N2O
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.25
• IUPAC Name: 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
• SMILES: c1cncc(-c2ccc(-c3nc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4o3)cc2)c1
• InChI: InChI=1S/C54H32N2O/c1-3-15-43-39(11-1)41-13-5-7-17-45(41)50-28-35(23-25-47(43)50)38-30-49(36-24-26-48-44-16-4-2-12-40(44)42-14-6-8-18-46(42)51(48)29-36)53-52(31-38)57-54(56-53)34-21-19-33(20-22-34)37-10-9-27-55-32-37/h1-32H
• InChIKey: CTLNMXAMNZFIFR-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	14.81
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 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole?

The IUPAC name of 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole (CID 137473248) is 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole.

What is the SMILES notation for 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole?

The canonical SMILES for 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole is c1cncc(-c2ccc(-c3nc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4o3)cc2)c1.

What is the InChIKey of 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole?

The InChIKey is CTLNMXAMNZFIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O/c1-3-15-43-39(11-1)41-13-5-7-17-45(41)50-28-35(23-25-47(43)50)38-30-49(36-24-26-48-44-16-4-2-12-40(44)42-14-6-8-18-46(42)51(48)29-36)53-52(31-38)57-54(56-53)34-21-19-33(20-22-34)37-10-9-27-55-32-37/h1-32H.

What are the key properties of 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole?

2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole has a molecular weight of 724.86 g/mol, XLogP of 14.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 137473248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).