2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole

C46H26N4O2 — CID 90265454

About 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole

2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole (PubChem CID 90265454) has the molecular formula C46H26N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole
• PubChem CID: 90265454
• Molecular Formula: C46H26N4O2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.21
• IUPAC Name: 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole
• SMILES: c1ccc2oc(-c3ccc4nc(-c5c6ccccc6c(-c6ccc7cc(-c8nc9ccccc9o8)ccc7n6)c6ccccc56)ccc4c3)nc2c1
• InChI: InChI=1S/C46H26N4O2/c1-2-10-32-31(9-1)43(39-23-17-27-25-29(19-21-35(27)47-39)45-49-37-13-5-7-15-41(37)51-45)33-11-3-4-12-34(33)44(32)40-24-18-28-26-30(20-22-36(28)48-40)46-50-38-14-6-8-16-42(38)52-46/h1-26H
• InChIKey: JSOHGKLWZNIGGB-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole?

The IUPAC name of 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole (CID 90265454) is 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4nc(-c5c6ccccc6c(-c6ccc7cc(-c8nc9ccccc9o8)ccc7n6)c6ccccc56)ccc4c3)nc2c1.

What is the InChIKey of 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole?

The InChIKey is JSOHGKLWZNIGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2/c1-2-10-32-31(9-1)43(39-23-17-27-25-29(19-21-35(27)47-39)45-49-37-13-5-7-15-41(37)51-45)33-11-3-4-12-34(33)44(32)40-24-18-28-26-30(20-22-36(28)48-40)46-50-38-14-6-8-16-42(38)52-46/h1-26H.

What are the key properties of 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole?

2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole has a molecular weight of 666.74 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 90265454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).