4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline

C65H49N3O — CID 101168890

About 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 101168890) has the molecular formula C65H49N3O and a molecular weight of 888.13 g/mol. Its IUPAC name is 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 101168890
• Molecular Formula: C65H49N3O
• Molecular Weight: 888.13 g/mol
• Exact Mass: 887.39
• IUPAC Name: 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc4-5)cc3)o2)cc1
• InChI: InChI=1S/C65H49N3O/c1-64(2,3)50-36-34-49(35-37-50)63-67-66-62(69-63)48-32-26-44(27-33-48)22-24-46-30-40-56-57-41-31-47(43-61(57)65(60(56)42-46)58-20-12-10-18-54(58)55-19-11-13-21-59(55)65)25-23-45-28-38-53(39-29-45)68(51-14-6-4-7-15-51)52-16-8-5-9-17-52/h4-43H,1-3H3/b24-22+,25-23+
• InChIKey: AHIOPWHTUYGIEA-BQASJOSNSA-N
• XLogP: 16.86
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.13
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline (CID 101168890) is 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline is CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc4-5)cc3)o2)cc1.

What is the InChIKey of 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline?

The InChIKey is AHIOPWHTUYGIEA-BQASJOSNSA-N. The full InChI is InChI=1S/C65H49N3O/c1-64(2,3)50-36-34-49(35-37-50)63-67-66-62(69-63)48-32-26-44(27-33-48)22-24-46-30-40-56-57-41-31-47(43-61(57)65(60(56)42-46)58-20-12-10-18-54(58)55-19-11-13-21-59(55)65)25-23-45-28-38-53(39-29-45)68(51-14-6-4-7-15-51)52-16-8-5-9-17-52/h4-43H,1-3H3/b24-22+,25-23+.

What are the key properties of 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline?

4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 888.13 g/mol, XLogP of 16.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 101168890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).