6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C37H21N5S — CID 165383122

About 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine

6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383122) has the molecular formula C37H21N5S and a molecular weight of 567.68 g/mol. Its IUPAC name is 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383122
• Molecular Formula: C37H21N5S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.15
• IUPAC Name: 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6nsnc67)c5)nc4c3n2)cc1
• InChI: InChI=1S/C37H21N5S/c1-2-7-22(8-3-1)29-18-15-23-13-14-24-16-19-30(39-36(24)35(23)38-29)25-9-6-10-26(21-25)34-28-17-20-32-37(42-43-41-32)33(28)27-11-4-5-12-31(27)40-34/h1-21H
• InChIKey: YSJKFULNWFVOGE-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383122) is 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6nsnc67)c5)nc4c3n2)cc1.

What is the InChIKey of 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The InChIKey is YSJKFULNWFVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5S/c1-2-7-22(8-3-1)29-18-15-23-13-14-24-16-19-30(39-36(24)35(23)38-29)25-9-6-10-26(21-25)34-28-17-20-32-37(42-43-41-32)33(28)27-11-4-5-12-31(27)40-34/h1-21H.

What are the key properties of 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 567.68 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).