3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile

C131H64F5N19S4 — CID 167586784

About 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile

3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile (PubChem CID 167586784) has the molecular formula C131H64F5N19S4 and a molecular weight of 2127.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 167586784
• Molecular Formula: C131H64F5N19S4
• Molecular Weight: 2127.34 g/mol
• Exact Mass: 2125.44
• IUPAC Name: 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1c(F)cc(F)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c1F.N#Cc1cc(C#N)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c(C#N)c1.N#Cc1cc(C#N)cc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c1.N#Cc1cc(F)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c(F)c1
• InChI: InChI=1S/C34H16N6S.C33H17N5S.C32H15F3N4S.C32H16F2N4S/c35-17-20-15-25(18-36)31(26(16-20)19-37)23-9-5-21(6-10-23)22-7-11-24(12-8-22)33-28-13-14-30-34(40-41-39-30)32(28)27-3-1-2-4-29(27)38-33;34-18-20-15-21(19-35)17-26(16-20)24-7-5-22(6-8-24)23-9-11-25(12-10-23)32-28-13-14-30-33(38-39-37-30)31(28)27-3-1-2-4-29(27)36-32;33-24-15-25(34)28(30(35)23(24)16-36)19-9-5-17(6-10-19)18-7-11-20(12-8-18)31-22-13-14-27-32(39-40-38-27)29(22)21-3-1-2-4-26(21)37-31;33-25-15-18(17-35)16-26(34)29(25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)31-24-13-14-28-32(38-39-37-28)30(24)23-3-1-2-4-27(23)36-31/h1-16H;1-17H;1-15H;1-16H
• InChIKey: HXDWQKWAXFLTRY-UHFFFAOYSA-N
• XLogP: 33.37
• TPSA: 321.21 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.34
LogP ≤ 5	33.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile (CID 167586784) is 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile is N#Cc1c(F)cc(F)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c1F.N#Cc1cc(C#N)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c(C#N)c1.N#Cc1cc(C#N)cc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c1.N#Cc1cc(F)c(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)cc2)c(F)c1.

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

The InChIKey is HXDWQKWAXFLTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N6S.C33H17N5S.C32H15F3N4S.C32H16F2N4S/c35-17-20-15-25(18-36)31(26(16-20)19-37)23-9-5-21(6-10-23)22-7-11-24(12-8-22)33-28-13-14-30-34(40-41-39-30)32(28)27-3-1-2-4-29(27)38-33;34-18-20-15-21(19-35)17-26(16-20)24-7-5-22(6-8-24)23-9-11-25(12-10-23)32-28-13-14-30-33(38-39-37-30)31(28)27-3-1-2-4-29(27)36-32;33-24-15-25(34)28(30(35)23(24)16-36)19-9-5-17(6-10-19)18-7-11-20(12-8-18)31-22-13-14-27-32(39-40-38-27)29(22)21-3-1-2-4-26(21)37-31;33-25-15-18(17-35)16-26(34)29(25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)31-24-13-14-28-32(38-39-37-28)30(24)23-3-1-2-4-27(23)36-31/h1-16H;1-17H;1-15H;1-16H.

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

3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile has a molecular weight of 2127.34 g/mol, XLogP of 33.37, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile;5-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3,5-tricarbonitrile;2,4,6-trifluoro-3-[4-[4-([1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 167586784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).