3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile

C47H28FN5O — CID 170027880

About 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile

3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 170027880) has the molecular formula C47H28FN5O and a molecular weight of 697.77 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 170027880
• Molecular Formula: C47H28FN5O
• Molecular Weight: 697.77 g/mol
• Exact Mass: 697.23
• IUPAC Name: 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2ccc(-c3nc4ccccc4o3)cc2F)cc(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C47H28FN5O/c48-41-28-33(47-50-42-21-11-12-22-43(42)54-47)23-24-37(41)35-26-30(29-49)25-34(27-35)36-17-7-8-18-38(36)39-19-9-10-20-40(39)46-52-44(31-13-3-1-4-14-31)51-45(53-46)32-15-5-2-6-16-32/h1-28H
• InChIKey: VCVHUYYBCHPKDY-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 88.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.77
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (CID 170027880) is 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is N#Cc1cc(-c2ccc(-c3nc4ccccc4o3)cc2F)cc(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

The InChIKey is VCVHUYYBCHPKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28FN5O/c48-41-28-33(47-50-42-21-11-12-22-43(42)54-47)23-24-37(41)35-26-30(29-49)25-34(27-35)36-17-7-8-18-38(36)39-19-9-10-20-40(39)46-52-44(31-13-3-1-4-14-31)51-45(53-46)32-15-5-2-6-16-32/h1-28H.

What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 697.77 g/mol, XLogP of 11.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 170027880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).