2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile

C135H56F9N23S4 — CID 167554887

About 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile

2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (PubChem CID 167554887) has the molecular formula C135H56F9N23S4 and a molecular weight of 2299.34 g/mol. Its IUPAC name is 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• PubChem CID: 167554887
• Molecular Formula: C135H56F9N23S4
• Molecular Weight: 2299.34 g/mol
• Exact Mass: 2297.38
• IUPAC Name: 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)c(-c2ccc(-c3nc4cc(-c5ccccc5C#N)ccc4c4c3ccc3nsnc34)cc2)c(C#N)c1.N#Cc1cccc(-c2ccc3c(c2)nc(-c2ccc(-c4c(F)c(F)c(C#N)c(F)c4F)cc2)c2ccc4nsnc4c23)c1.N#Cc1cccc(-c2ccc3c(c2)nc(-c2ccc(-c4c(F)cc(C#N)cc4F)cc2)c2ccc4nsnc4c23)c1.N#Cc1ccccc1-c1ccc2c(c1)nc(-c1ccc(-c3c(F)c(C#N)c(F)c(C#N)c3F)cc1)c1ccc3nsnc3c12
• InChI: InChI=1S/C35H15N7S.C34H13F3N6S.C33H13F4N5S.C33H15F2N5S/c36-16-20-13-25(18-38)32(26(14-20)19-39)21-5-7-22(8-6-21)34-29-11-12-30-35(42-43-41-30)33(29)28-10-9-23(15-31(28)40-34)27-4-2-1-3-24(27)17-37;35-30-24(15-39)31(36)28(32(37)25(30)16-40)17-5-7-18(8-6-17)33-23-11-12-26-34(43-44-42-26)29(23)22-10-9-19(13-27(22)41-33)21-4-2-1-3-20(21)14-38;34-28-23(15-39)29(35)31(37)26(30(28)36)17-4-6-18(7-5-17)32-22-10-11-24-33(42-43-41-24)27(22)21-9-8-20(13-25(21)40-32)19-3-1-2-16(12-19)14-38;34-26-13-19(17-37)14-27(35)30(26)20-4-6-21(7-5-20)32-25-10-11-28-33(40-41-39-28)31(25)24-9-8-23(15-29(24)38-32)22-3-1-2-18(12-22)16-36/h1-15H;1-13H;1-13H;1-15H
• InChIKey: CWNZCHWBKJUAKC-UHFFFAOYSA-N
• XLogP: 33.42
• TPSA: 416.37 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.34
LogP ≤ 5	33.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile?

The IUPAC name of 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (CID 167554887) is 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-c2ccc(-c3nc4cc(-c5ccccc5C#N)ccc4c4c3ccc3nsnc34)cc2)c(C#N)c1.N#Cc1cccc(-c2ccc3c(c2)nc(-c2ccc(-c4c(F)c(F)c(C#N)c(F)c4F)cc2)c2ccc4nsnc4c23)c1.N#Cc1cccc(-c2ccc3c(c2)nc(-c2ccc(-c4c(F)cc(C#N)cc4F)cc2)c2ccc4nsnc4c23)c1.N#Cc1ccccc1-c1ccc2c(c1)nc(-c1ccc(-c3c(F)c(C#N)c(F)c(C#N)c3F)cc1)c1ccc3nsnc3c12.

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

The InChIKey is CWNZCHWBKJUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H15N7S.C34H13F3N6S.C33H13F4N5S.C33H15F2N5S/c36-16-20-13-25(18-38)32(26(14-20)19-39)21-5-7-22(8-6-21)34-29-11-12-30-35(42-43-41-30)33(29)28-10-9-23(15-31(28)40-34)27-4-2-1-3-24(27)17-37;35-30-24(15-39)31(36)28(32(37)25(30)16-40)17-5-7-18(8-6-17)33-23-11-12-26-34(43-44-42-26)29(23)22-10-9-19(13-27(22)41-33)21-4-2-1-3-20(21)14-38;34-28-23(15-39)29(35)31(37)26(30(28)36)17-4-6-18(7-5-17)32-22-10-11-24-33(42-43-41-24)27(22)21-9-8-20(13-25(21)40-32)19-3-1-2-16(12-19)14-38;34-26-13-19(17-37)14-27(35)30(26)20-4-6-21(7-5-20)32-25-10-11-28-33(40-41-39-28)31(25)24-9-8-23(15-29(24)38-32)22-3-1-2-18(12-22)16-36/h1-15H;1-13H;1-13H;1-15H.

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

2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile has a molecular weight of 2299.34 g/mol, XLogP of 33.42, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-3,5-difluorobenzonitrile;4-[4-[9-(3-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile;5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 167554887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).