4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile

C57H36N2O — CID 166895367

About 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile

4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile (PubChem CID 166895367) has the molecular formula C57H36N2O and a molecular weight of 764.93 g/mol. Its IUPAC name is 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile
• PubChem CID: 166895367
• Molecular Formula: C57H36N2O
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.28
• IUPAC Name: 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc4c(c(-c5ccccc5)c3)NC(c3ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc3)O4)cc2)cc1
• InChI: InChI=1S/C57H36N2O/c58-35-36-21-23-37(24-22-36)38-25-27-39(28-26-38)43-33-48(40-11-2-1-3-12-40)55-53(34-43)60-56(59-55)42-31-29-41(30-32-42)44-16-10-20-52-54(44)47-15-6-9-19-51(47)57(52)49-17-7-4-13-45(49)46-14-5-8-18-50(46)57/h1-34,56,59H
• InChIKey: NIBQBQZBGBNPEP-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile (CID 166895367) is 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc4c(c(-c5ccccc5)c3)NC(c3ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc3)O4)cc2)cc1.

What is the InChIKey of 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile?

The InChIKey is NIBQBQZBGBNPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2O/c58-35-36-21-23-37(24-22-36)38-25-27-39(28-26-38)43-33-48(40-11-2-1-3-12-40)55-53(34-43)60-56(59-55)42-31-29-41(30-32-42)44-16-10-20-52-54(44)47-15-6-9-19-51(47)57(52)49-17-7-4-13-45(49)46-14-5-8-18-50(46)57/h1-34,56,59H.

What are the key properties of 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile?

4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile has a molecular weight of 764.93 g/mol, XLogP of 14.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-phenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 166895367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).