2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile

C33H14F3N5O — CID 165382776

About 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile

2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 165382776) has the molecular formula C33H14F3N5O and a molecular weight of 553.50 g/mol. Its IUPAC name is 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 165382776
• Molecular Formula: C33H14F3N5O
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(F)c(C#N)c(F)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nonc45)cc3)cc2)c1F
• InChI: InChI=1S/C33H14F3N5O/c34-29-23(15-37)30(35)27(31(36)24(29)16-38)19-9-5-17(6-10-19)18-7-11-20(12-8-18)32-22-13-14-26-33(41-42-40-26)28(22)21-3-1-2-4-25(21)39-32/h1-14H
• InChIKey: FXTWMNDMVXGOLJ-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 99.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile (CID 165382776) is 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1c(F)c(C#N)c(F)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nonc45)cc3)cc2)c1F.

What is the InChIKey of 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is FXTWMNDMVXGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F3N5O/c34-29-23(15-37)30(35)27(31(36)24(29)16-38)19-9-5-17(6-10-19)18-7-11-20(12-8-18)32-22-13-14-26-33(41-42-40-26)28(22)21-3-1-2-4-25(21)39-32/h1-14H.

What are the key properties of 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 553.50 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 165382776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).