3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile

C33H15F2N5S — CID 165383233

About 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile

3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile (PubChem CID 165383233) has the molecular formula C33H15F2N5S and a molecular weight of 551.58 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile
• PubChem CID: 165383233
• Molecular Formula: C33H15F2N5S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.10
• IUPAC Name: 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1cc2c(-c3ccccc3)nc3cc(-c4c(F)cc(C#N)cc4F)ccc3c2c2nsnc12
• InChI: InChI=1S/C33H15F2N5S/c1-37-27-10-6-5-9-21(27)23-16-24-30(33-32(23)39-41-40-33)22-12-11-20(29-25(34)13-18(17-36)14-26(29)35)15-28(22)38-31(24)19-7-3-2-4-8-19/h2-16H
• InChIKey: BYOXWJIEEKKMKJ-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 66.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile?

The IUPAC name of 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile (CID 165383233) is 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile.

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

The canonical SMILES for 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc2c(-c3ccccc3)nc3cc(-c4c(F)cc(C#N)cc4F)ccc3c2c2nsnc12.

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

The InChIKey is BYOXWJIEEKKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15F2N5S/c1-37-27-10-6-5-9-21(27)23-16-24-30(33-32(23)39-41-40-33)22-12-11-20(29-25(34)13-18(17-36)14-26(29)35)15-28(22)38-31(24)19-7-3-2-4-8-19/h2-16H.

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

3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile has a molecular weight of 551.58 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[4-(2-isocyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]benzonitrile is sourced from PubChem (CID 165383233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).