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

C34H13F3N6S — CID 165382911

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

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 165382911) has the molecular formula C34H13F3N6S and a molecular weight of 594.58 g/mol. Its IUPAC name is 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: 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: 165382911
• Molecular Formula: C34H13F3N6S
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.09
• IUPAC Name: 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#Cc1ccccc1-c1ccc2c(c1)nc(-c1ccc(-c3c(F)c(C#N)c(F)c(C#N)c3F)cc1)c1ccc3nsnc3c12
• InChI: InChI=1S/C34H13F3N6S/c35-30-24(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/h1-13H
• InChIKey: XSSGFGLWIUFTOD-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 110.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	8.43
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-[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 5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (CID 165382911) is 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 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 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#Cc1ccccc1-c1ccc2c(c1)nc(-c1ccc(-c3c(F)c(C#N)c(F)c(C#N)c3F)cc1)c1ccc3nsnc3c12.

What is the InChIKey of 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 XSSGFGLWIUFTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H13F3N6S/c35-30-24(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/h1-13H.

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

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 594.58 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 165382911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).