9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole

C45H33NO — CID 166831987

About 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole

9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole (PubChem CID 166831987) has the molecular formula C45H33NO and a molecular weight of 603.77 g/mol. Its IUPAC name is 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 166831987
• Molecular Formula: C45H33NO
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.26
• IUPAC Name: 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• SMILES: CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccc6nc(-c7ccccc7)oc6c54)c3)c3ccccc23)cc1
• InChI: InChI=1S/C45H33NO/c1-45(2,3)33-23-19-28(20-24-33)40-35-13-7-9-15-37(35)41(38-16-10-8-14-36(38)40)32-21-25-34-31(27-32)18-17-29-22-26-39-43(42(29)34)47-44(46-39)30-11-5-4-6-12-30/h4-27H,1-3H3
• InChIKey: XLEGMVACUMOYTM-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole (CID 166831987) is 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole is CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccc6nc(-c7ccccc7)oc6c54)c3)c3ccccc23)cc1.

What is the InChIKey of 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The InChIKey is XLEGMVACUMOYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NO/c1-45(2,3)33-23-19-28(20-24-33)40-35-13-7-9-15-37(35)41(38-16-10-8-14-36(38)40)32-21-25-34-31(27-32)18-17-29-22-26-39-43(42(29)34)47-44(46-39)30-11-5-4-6-12-30/h4-27H,1-3H3.

What are the key properties of 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 603.77 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 166831987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).