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

C52H31N7S — CID 165383238

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

4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383238) has the molecular formula C52H31N7S and a molecular weight of 785.94 g/mol. Its IUPAC name is 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383238
• Molecular Formula: C52H31N7S
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.24
• IUPAC Name: 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nsnc45)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C52H31N7S/c1-3-14-33(15-4-1)47-42-31-41(48-49(58-60-57-48)46(42)40-22-7-10-23-43(40)53-47)32-26-28-35(29-27-32)51-54-50(34-16-5-2-6-17-34)55-52(56-51)36-18-13-19-37(30-36)59-44-24-11-8-20-38(44)39-21-9-12-25-45(39)59/h1-31H
• InChIKey: ZHHLGWYHCOUZBB-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 82.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	13.01
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 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383238) is 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nsnc45)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.

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

The InChIKey is ZHHLGWYHCOUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N7S/c1-3-14-33(15-4-1)47-42-31-41(48-49(58-60-57-48)46(42)40-22-7-10-23-43(40)53-47)32-26-28-35(29-27-32)51-54-50(34-16-5-2-6-17-34)55-52(56-51)36-18-13-19-37(30-36)59-44-24-11-8-20-38(44)39-21-9-12-25-45(39)59/h1-31H.

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

4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 785.94 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).