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

C34H13F3N6O — CID 165383229

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

5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (PubChem CID 165383229) has the molecular formula C34H13F3N6O and a molecular weight of 578.51 g/mol. Its IUPAC name is 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• PubChem CID: 165383229
• Molecular Formula: C34H13F3N6O
• Molecular Weight: 578.51 g/mol
• Exact Mass: 578.11
• IUPAC Name: 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2cc3c(-c4ccc(-c5c(F)c(C#N)c(F)c(C#N)c5F)cc4)nc4ccccc4c3c3nonc23)cc1
• InChI: InChI=1S/C34H13F3N6O/c35-29-24(15-39)30(36)27(31(37)25(29)16-40)19-9-11-20(12-10-19)32-23-13-22(18-7-5-17(14-38)6-8-18)33-34(43-44-42-33)28(23)21-3-1-2-4-26(21)41-32/h1-13H
• InChIKey: QFXDRAXZZJAELW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 123.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (CID 165383229) is 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cc3c(-c4ccc(-c5c(F)c(C#N)c(F)c(C#N)c5F)cc4)nc4ccccc4c3c3nonc23)cc1.

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

The InChIKey is QFXDRAXZZJAELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H13F3N6O/c35-29-24(15-39)30(36)27(31(37)25(29)16-40)19-9-11-20(12-10-19)32-23-13-22(18-7-5-17(14-38)6-8-18)33-34(43-44-42-33)28(23)21-3-1-2-4-26(21)41-32/h1-13H.

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

5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile has a molecular weight of 578.51 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 165383229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).