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

C49H29N5S — CID 165383250

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

4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383250) has the molecular formula C49H29N5S and a molecular weight of 719.87 g/mol. Its IUPAC name is 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383250
• Molecular Formula: C49H29N5S
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.21
• IUPAC Name: 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c2)c2nsnc23)cc1
• InChI: InChI=1S/C49H29N5S/c1-2-14-30(15-3-1)47-40-29-39(48-49(52-55-51-48)46(40)38-20-4-9-21-41(38)50-47)31-26-32(53-42-22-10-5-16-34(42)35-17-6-11-23-43(35)53)28-33(27-31)54-44-24-12-7-18-36(44)37-19-8-13-25-45(37)54/h1-29H
• InChIKey: HNTOMHZOFIOKLW-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	12.92
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 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383250) is 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc3ccccc3c3c2cc(-c2cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c2)c2nsnc23)cc1.

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

The InChIKey is HNTOMHZOFIOKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S/c1-2-14-30(15-3-1)47-40-29-39(48-49(52-55-51-48)46(40)38-20-4-9-21-41(38)50-47)31-26-32(53-42-22-10-5-16-34(42)35-17-6-11-23-43(35)53)28-33(27-31)54-44-24-12-7-18-36(44)37-19-8-13-25-45(37)54/h1-29H.

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

4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 719.87 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-di(carbazol-9-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).