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

C46H29N5O — CID 155444605

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

2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155444605) has the molecular formula C46H29N5O and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155444605
• Molecular Formula: C46H29N5O
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.24
• IUPAC Name: 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc(-c7nc8ccccc8o7)ccc65)cc4)c3)n2)cc1
• InChI: InChI=1S/C46H29N5O/c1-3-12-31(13-4-1)43-48-44(32-14-5-2-6-15-32)50-45(49-43)34-17-11-16-33(28-34)30-22-25-36(26-23-30)51-40-20-9-7-18-37(40)38-29-35(24-27-41(38)51)46-47-39-19-8-10-21-42(39)52-46/h1-29H
• InChIKey: XBFZUUXVUWCBRA-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155444605) is 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc(-c7nc8ccccc8o7)ccc65)cc4)c3)n2)cc1.

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

The InChIKey is XBFZUUXVUWCBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5O/c1-3-12-31(13-4-1)43-48-44(32-14-5-2-6-15-32)50-45(49-43)34-17-11-16-33(28-34)30-22-25-36(26-23-30)51-40-20-9-7-18-37(40)38-29-35(24-27-41(38)51)46-47-39-19-8-10-21-42(39)52-46/h1-29H.

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

2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 667.77 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155444605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).