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

C50H28N6S — CID 165383042

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

6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383042) has the molecular formula C50H28N6S and a molecular weight of 744.88 g/mol. Its IUPAC name is 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383042
• Molecular Formula: C50H28N6S
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.21
• IUPAC Name: 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12
• InChI: InChI=1S/C50H28N6S/c1-3-13-33-31(11-1)27-41(37-17-7-5-15-35(33)37)49-52-48(53-50(54-49)42-28-32-12-2-4-14-34(32)36-16-6-8-18-38(36)42)30-23-21-29(22-24-30)46-40-25-26-44-47(56-57-55-44)45(40)39-19-9-10-20-43(39)51-46/h1-28H
• InChIKey: FTDJZXVYJOANDE-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383042) is 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12.

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

The InChIKey is FTDJZXVYJOANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6S/c1-3-13-33-31(11-1)27-41(37-17-7-5-15-35(33)37)49-52-48(53-50(54-49)42-28-32-12-2-4-14-34(32)36-16-6-8-18-38(36)42)30-23-21-29(22-24-30)46-40-25-26-44-47(56-57-55-44)45(40)39-19-9-10-20-43(39)51-46/h1-28H.

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

6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 744.88 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).