4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C46H28N6S — CID 165383171

About 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383171) has the molecular formula C46H28N6S and a molecular weight of 696.84 g/mol. Its IUPAC name is 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383171
• Molecular Formula: C46H28N6S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.21
• IUPAC Name: 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nsnc45)n3)cc2)cc1
• InChI: InChI=1S/C46H28N6S/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-45(35-26-22-32(23-27-35)30-14-6-2-7-15-30)50-46(49-44)38-28-37-40(43-42(38)51-53-52-43)36-18-10-11-19-39(36)47-41(37)33-16-8-3-9-17-33/h1-28H
• InChIKey: QAQMYXZMAHIWBZ-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	11.58
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 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383171) is 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nsnc45)n3)cc2)cc1.

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

The InChIKey is QAQMYXZMAHIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6S/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-45(35-26-22-32(23-27-35)30-14-6-2-7-15-30)50-46(49-44)38-28-37-40(43-42(38)51-53-52-43)36-18-10-11-19-39(36)47-41(37)33-16-8-3-9-17-33/h1-28H.

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

4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 696.84 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).