2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine

C46H29F6N3O — CID 170283600

About 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine

2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 170283600) has the molecular formula C46H29F6N3O and a molecular weight of 753.75 g/mol. Its IUPAC name is 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine
• PubChem CID: 170283600
• Molecular Formula: C46H29F6N3O
• Molecular Weight: 753.75 g/mol
• Exact Mass: 753.22
• IUPAC Name: 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine
• SMILES: Cc1cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C(F)(F)F)c4)ccc2n3-c2ccccc2-c2cccc(-c3nc4ncccc4o3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C46H29F6N3O/c1-26-17-32(22-34(19-26)45(47,48)49)28-12-14-40-37(24-28)38-25-29(33-18-27(2)20-35(23-33)46(50,51)52)13-15-41(38)55(40)39-10-4-3-9-36(39)30-7-5-8-31(21-30)44-54-43-42(56-44)11-6-16-53-43/h3-25H,1-2H3
• InChIKey: YCVFMILXJQZMIJ-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.75
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?

The IUPAC name of 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine (CID 170283600) is 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine.

What is the SMILES notation for 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?

The canonical SMILES for 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine is Cc1cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C(F)(F)F)c4)ccc2n3-c2ccccc2-c2cccc(-c3nc4ncccc4o3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?

The InChIKey is YCVFMILXJQZMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29F6N3O/c1-26-17-32(22-34(19-26)45(47,48)49)28-12-14-40-37(24-28)38-25-29(33-18-27(2)20-35(23-33)46(50,51)52)13-15-41(38)55(40)39-10-4-3-9-36(39)30-7-5-8-31(21-30)44-54-43-42(56-44)11-6-16-53-43/h3-25H,1-2H3.

What are the key properties of 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?

2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 753.75 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 170283600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).