2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine

C43H19N11O6 — CID 23391275

About 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine

2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 23391275) has the molecular formula C43H19N11O6 and a molecular weight of 785.70 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
• PubChem CID: 23391275
• Molecular Formula: C43H19N11O6
• Molecular Weight: 785.70 g/mol
• Exact Mass: 785.15
• IUPAC Name: 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
• SMILES: c1ccc2oc(-c3c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c3-c3nc4cccnc4o3)nc2c1
• InChI: InChI=1S/C43H19N11O6/c1-2-14-26-20(8-1)49-38(55-26)27-28(39-50-21-9-3-15-44-33(21)56-39)30(41-52-23-11-5-17-46-35(23)58-41)32(43-54-25-13-7-19-48-37(25)60-43)31(42-53-24-12-6-18-47-36(24)59-42)29(27)40-51-22-10-4-16-45-34(22)57-40/h1-19H
• InChIKey: VFEQBGKSXFSUHM-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 220.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.70
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?

The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (CID 23391275) is 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.

What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?

The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is c1ccc2oc(-c3c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c3-c3nc4cccnc4o3)nc2c1.

What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?

The InChIKey is VFEQBGKSXFSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H19N11O6/c1-2-14-26-20(8-1)49-38(55-26)27-28(39-50-21-9-3-15-44-33(21)56-39)30(41-52-23-11-5-17-46-35(23)58-41)32(43-54-25-13-7-19-48-37(25)60-43)31(42-53-24-12-6-18-47-36(24)59-42)29(27)40-51-22-10-4-16-45-34(22)57-40/h1-19H.

What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?

2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 785.70 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzoxazol-2-yl)-3,4,5,6-tetrakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 23391275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).