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

C33H13F4N5S — CID 165382884

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

4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 165382884) has the molecular formula C33H13F4N5S and a molecular weight of 587.56 g/mol. Its IUPAC name is 4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 165382884
• Molecular Formula: C33H13F4N5S
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.08
• IUPAC Name: 4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c(c2)nc(-c2ccccc2)c2cc(-c4c(F)c(F)c(C#N)c(F)c4F)c4nsnc4c23)c1
• InChI: InChI=1S/C33H13F4N5S/c34-27-23(15-39)28(35)30(37)26(29(27)36)22-13-21-25(33-32(22)41-43-42-33)20-10-9-19(18-8-4-5-16(11-18)14-38)12-24(20)40-31(21)17-6-2-1-3-7-17/h1-13H
• InChIKey: YAFCHERIKWURNY-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-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile (CID 165382884) is 4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile.

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

The canonical SMILES for 4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1cccc(-c2ccc3c(c2)nc(-c2ccccc2)c2cc(-c4c(F)c(F)c(C#N)c(F)c4F)c4nsnc4c23)c1.

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

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

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

4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-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-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 165382884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).