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

C53H32N6O2 — CID 168832535

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

5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 168832535) has the molecular formula C53H32N6O2 and a molecular weight of 784.88 g/mol. Its IUPAC name is 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 168832535
• Molecular Formula: C53H32N6O2
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.26
• IUPAC Name: 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7oc(-c8ccccc8)nc7c6)c5)oc4c3)n2)cc1
• InChI: InChI=1S/C53H32N6O2/c1-4-13-33(14-5-1)49-56-50(34-15-6-2-7-16-34)58-51(57-49)38-23-26-43-48(31-38)61-53(54-43)39-20-12-19-36(29-39)37-24-27-46-42(30-37)41-21-10-11-22-45(41)59(46)40-25-28-47-44(32-40)55-52(60-47)35-17-8-3-9-18-35/h1-32H
• InChIKey: PCFCGIPIGNGSGC-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 95.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole (CID 168832535) is 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole.

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

The canonical SMILES for 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7oc(-c8ccccc8)nc7c6)c5)oc4c3)n2)cc1.

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

The InChIKey is PCFCGIPIGNGSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N6O2/c1-4-13-33(14-5-1)49-56-50(34-15-6-2-7-16-34)58-51(57-49)38-23-26-43-48(31-38)61-53(54-43)39-20-12-19-36(29-39)37-24-27-46-42(30-37)41-21-10-11-22-45(41)59(46)40-25-28-47-44(32-40)55-52(60-47)35-17-8-3-9-18-35/h1-32H.

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

5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 784.88 g/mol, XLogP of 13.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 168832535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).