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

C52H32N6S — CID 165383129

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

9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383129) has the molecular formula C52H32N6S and a molecular weight of 772.94 g/mol. Its IUPAC name is 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383129
• Molecular Formula: C52H32N6S
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.24
• IUPAC Name: 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7nsnc7c56)c4)n3)cc2)cc1
• InChI: InChI=1S/C52H32N6S/c1-4-11-33(12-5-1)35-19-23-38(24-20-35)50-54-51(39-25-21-36(22-26-39)34-13-6-2-7-14-34)56-52(55-50)42-18-10-17-40(31-42)41-27-28-43-46(32-41)53-48(37-15-8-3-9-16-37)44-29-30-45-49(47(43)44)58-59-57-45/h1-32H
• InChIKey: WXRXWDPJGWQQFL-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	13.25
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 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383129) is 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7nsnc7c56)c4)n3)cc2)cc1.

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

The InChIKey is WXRXWDPJGWQQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6S/c1-4-11-33(12-5-1)35-19-23-38(24-20-35)50-54-51(39-25-21-36(22-26-39)34-13-6-2-7-14-34)56-52(55-50)42-18-10-17-40(31-42)41-27-28-43-46(32-41)53-48(37-15-8-3-9-16-37)44-29-30-45-49(47(43)44)58-59-57-45/h1-32H.

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

9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 772.94 g/mol, XLogP of 13.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).