2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole

C53H33N7O — CID 122593782

About 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole

2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole (PubChem CID 122593782) has the molecular formula C53H33N7O and a molecular weight of 783.90 g/mol. Its IUPAC name is 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole
• PubChem CID: 122593782
• Molecular Formula: C53H33N7O
• Molecular Weight: 783.90 g/mol
• Exact Mass: 783.27
• IUPAC Name: 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6nnc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)o6)ccc54)c3)n2)cc1
• InChI: InChI=1S/C53H33N7O/c1-4-15-34(16-5-1)49-54-50(35-17-6-2-7-18-35)56-51(55-49)36-19-14-22-40(31-36)60-46-26-13-11-24-42(46)44-32-37(28-30-47(44)60)52-57-58-53(61-52)38-27-29-43-41-23-10-12-25-45(41)59(48(43)33-38)39-20-8-3-9-21-39/h1-33H
• InChIKey: AWVVURSMIFFDMI-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.90
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole?

The IUPAC name of 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole (CID 122593782) is 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6nnc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)o6)ccc54)c3)n2)cc1.

What is the InChIKey of 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole?

The InChIKey is AWVVURSMIFFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N7O/c1-4-15-34(16-5-1)49-54-50(35-17-6-2-7-18-35)56-51(55-49)36-19-14-22-40(31-36)60-46-26-13-11-24-42(46)44-32-37(28-30-47(44)60)52-57-58-53(61-52)38-27-29-43-41-23-10-12-25-45(41)59(48(43)33-38)39-20-8-3-9-21-39/h1-33H.

What are the key properties of 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole?

2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole has a molecular weight of 783.90 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-(9-phenylcarbazol-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 122593782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).