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

C35H12F3N7S — CID 163645456

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

5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (PubChem CID 163645456) has the molecular formula C35H12F3N7S and a molecular weight of 619.59 g/mol. Its IUPAC name is 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• PubChem CID: 163645456
• Molecular Formula: C35H12F3N7S
• Molecular Weight: 619.59 g/mol
• Exact Mass: 619.08
• IUPAC Name: 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4c(F)c(C#N)c(F)c(C#N)c4F)cc2)c2nsnc23)c1
• InChI: InChI=1S/C35H12F3N7S/c36-30-25(15-41)31(37)28(32(38)26(30)16-42)20-7-5-19(6-8-20)23-12-24-29(35-34(23)44-46-45-35)22-3-1-2-4-27(22)43-33(24)21-10-17(13-39)9-18(11-21)14-40/h1-12H
• InChIKey: IHVLEPNREACZCB-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 133.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile (CID 163645456) is 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4c(F)c(C#N)c(F)c(C#N)c4F)cc2)c2nsnc23)c1.

What is the InChIKey of 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile?

The InChIKey is IHVLEPNREACZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H12F3N7S/c36-30-25(15-41)31(37)28(32(38)26(30)16-42)20-7-5-19(6-8-20)23-12-24-29(35-34(23)44-46-45-35)22-3-1-2-4-27(22)43-33(24)21-10-17(13-39)9-18(11-21)14-40/h1-12H.

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

5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile has a molecular weight of 619.59 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-(3,5-dicyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 163645456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).