4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile

C33H13F4N5S — CID 165382897

About 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile

4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 165382897) has the molecular formula C33H13F4N5S and a molecular weight of 587.56 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 165382897
• Molecular Formula: C33H13F4N5S
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.08
• IUPAC Name: 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#Cc1ccc(-c2nc3cc(-c4c(F)c(F)c(C#N)c(F)c4F)ccc3c3c2cc(-c2ccccc2)c2nsnc23)cc1
• InChI: InChI=1S/C33H13F4N5S/c34-27-23(15-39)28(35)30(37)25(29(27)36)19-10-11-20-24(12-19)40-31(18-8-6-16(14-38)7-9-18)22-13-21(17-4-2-1-3-5-17)32-33(26(20)22)42-43-41-32/h1-13H
• InChIKey: BWVFUTHACOMQFQ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 86.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile (CID 165382897) is 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1ccc(-c2nc3cc(-c4c(F)c(F)c(C#N)c(F)c4F)ccc3c3c2cc(-c2ccccc2)c2nsnc23)cc1.

What is the InChIKey of 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is BWVFUTHACOMQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H13F4N5S/c34-27-23(15-39)28(35)30(37)25(29(27)36)19-10-11-20-24(12-19)40-31(18-8-6-16(14-38)7-9-18)22-13-21(17-4-2-1-3-5-17)32-33(26(20)22)42-43-41-32/h1-13H.

What are the key properties of 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile?

4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 587.56 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 165382897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).