2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole

C86H54N2O2 — CID 158012071

About 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole

2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole (PubChem CID 158012071) has the molecular formula C86H54N2O2 and a molecular weight of 1147.39 g/mol. Its IUPAC name is 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole
• PubChem CID: 158012071
• Molecular Formula: C86H54N2O2
• Molecular Weight: 1147.39 g/mol
• Exact Mass: 1146.42
• IUPAC Name: 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc6ccccc6o5)ccc3-4)c3ccccc23)cc1
• InChI: InChI=1S/C52H31NO.C34H23NO/c1-2-14-32(15-3-1)49-39-18-4-6-20-41(39)50(42-21-7-5-19-40(42)49)33-26-28-37-38-29-27-34(51-53-47-24-12-13-25-48(47)54-51)31-46(38)52(45(37)30-33)43-22-10-8-16-35(43)36-17-9-11-23-44(36)52;1-22-14-16-23(17-15-22)32-26-8-2-4-10-28(26)33(29-11-5-3-9-27(29)32)24-18-20-25(21-19-24)34-35-30-12-6-7-13-31(30)36-34/h1-31H;2-21H,1H3
• InChIKey: FEZXJFWSSCEFTF-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.39
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole (CID 158012071) is 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole is Cc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc6ccccc6o5)ccc3-4)c3ccccc23)cc1.

What is the InChIKey of 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole?

The InChIKey is FEZXJFWSSCEFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NO.C34H23NO/c1-2-14-32(15-3-1)49-39-18-4-6-20-41(39)50(42-21-7-5-19-40(42)49)33-26-28-37-38-29-27-34(51-53-47-24-12-13-25-48(47)54-51)31-46(38)52(45(37)30-33)43-22-10-8-16-35(43)36-17-9-11-23-44(36)52;1-22-14-16-23(17-15-22)32-26-8-2-4-10-28(26)33(29-11-5-3-9-27(29)32)24-18-20-25(21-19-24)34-35-30-12-6-7-13-31(30)36-34/h1-31H;2-21H,1H3.

What are the key properties of 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole?

2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole has a molecular weight of 1147.39 g/mol, XLogP of 22.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole is sourced from PubChem (CID 158012071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).