2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole

C46H28N2O — CID 70958718

About 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole

2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 70958718) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 70958718
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole
• SMILES: c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)c4cc(-c5ccc6ccccc6c5)c5ccccc5c4n3)ccc2c1
• InChI: InChI=1S/C46H28N2O/c1-3-11-33-25-35(23-17-29(33)9-1)39-27-41-40(31-19-21-32(22-20-31)46-48-42-15-7-8-16-44(42)49-46)28-43(47-45(41)38-14-6-5-13-37(38)39)36-24-18-30-10-2-4-12-34(30)26-36/h1-28H
• InChIKey: FMURIRCACKQMSR-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	12.50
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-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole (CID 70958718) is 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole is c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)c4cc(-c5ccc6ccccc6c5)c5ccccc5c4n3)ccc2c1.

What is the InChIKey of 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole?

The InChIKey is FMURIRCACKQMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-11-33-25-35(23-17-29(33)9-1)39-27-41-40(31-19-21-32(22-20-31)46-48-42-15-7-8-16-44(42)49-46)28-43(47-45(41)38-14-6-5-13-37(38)39)36-24-18-30-10-2-4-12-34(30)26-36/h1-28H.

What are the key properties of 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole?

2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 624.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70958718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).