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

C46H28N6S — CID 165382853

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

6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165382853) has the molecular formula C46H28N6S and a molecular weight of 696.84 g/mol. Its IUPAC name is 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165382853
• Molecular Formula: C46H28N6S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.21
• IUPAC Name: 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7nsnc7c56)c4)n3)cc2)cc1
• InChI: InChI=1S/C46H28N6S/c1-4-11-29(12-5-1)30-19-21-33(22-20-30)45-48-44(32-15-8-3-9-16-32)49-46(50-45)36-18-10-17-34(27-36)35-23-24-37-40(28-35)47-42(31-13-6-2-7-14-31)38-25-26-39-43(41(37)38)52-53-51-39/h1-28H
• InChIKey: PEFJFZCBFZVAHW-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 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165382853) is 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7nsnc7c56)c4)n3)cc2)cc1.

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

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

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

6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).