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

C42H18N12O6 — CID 20606855

IUPAC2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESc1cnc2oc(-c3c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c3-c3nc4cccnc4o3)nc2c1
InChIInChI=1S/C42H18N12O6/c1-7-19-31(43-13-1)55-37(49-19)25-26(38-50-20-8-2-14-44-32(20)56-38)28(40-52-22-10-4-16-46-34(22)58-40)30(42-54-24-12-6-18-48-36(24)60-42)29(41-53-23-11-5-17-47-35(23)59-41)27(25)39-51-21-9-3-15-45-33(21)57-39/h1-18H
InChIKeyIQMPRLDIOYVMHD-UHFFFAOYSA-N
MW786.68 g/mol
LogP8.91
Rot. Bonds6

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

2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 20606855) has the molecular formula C42H18N12O6 and a molecular weight of 786.68 g/mol. Its IUPAC name is 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID20606855
Molecular FormulaC42H18N12O6
Molecular Weight786.68 g/mol
Exact Mass786.15
IUPAC Name2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESc1cnc2oc(-c3c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c3-c3nc4cccnc4o3)nc2c1
InChIInChI=1S/C42H18N12O6/c1-7-19-31(43-13-1)55-37(49-19)25-26(38-50-20-8-2-14-44-32(20)56-38)28(40-52-22-10-4-16-46-34(22)58-40)30(42-54-24-12-6-18-48-36(24)60-42)29(41-53-23-11-5-17-47-35(23)59-41)27(25)39-51-21-9-3-15-45-33(21)57-39/h1-18H
InChIKeyIQMPRLDIOYVMHD-UHFFFAOYSA-N
XLogP8.91
TPSA233.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.68
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

8-[2-[2-[3,5-Bis[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-2-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]phenyl]-5-[5-[4-[2-[3-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-2-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)phenyl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-2-(2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium-8-yl)phenyl]phenyl]phenyl]phenyl]-3-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)phenyl]pyrazin-2-yl]phenyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 141692723
2-[2,4,5-Tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 20606857
2-[2-[3,5-Bis[2-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391269
2-[2-(1,2-Dihydro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-4,5-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391273
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
2-[3-[3,5-Bis[3,5-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-5-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391281
2-[3,5-Bis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391296
2-[3-([1,3]Oxazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391302
2-[4-[2,3,4,5,6-Pentakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391316
2-[4-[2,4,5-Tris[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391318
2-[4-[3,5-Bis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391321
2-[4-[4-[4-([1,3]Oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391325

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (CID 20606855) is 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is c1cnc2oc(-c3c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c(-c4nc5cccnc5o4)c3-c3nc4cccnc4o3)nc2c1.
What is the InChIKey of 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is IQMPRLDIOYVMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N12O6/c1-7-19-31(43-13-1)55-37(49-19)25-26(38-50-20-8-2-14-44-32(20)56-38)28(40-52-22-10-4-16-46-34(22)58-40)30(42-54-24-12-6-18-48-36(24)60-42)29(41-53-23-11-5-17-47-35(23)59-41)27(25)39-51-21-9-3-15-45-33(21)57-39/h1-18H.
What are the key properties of 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 786.68 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5,6-pentakis([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 20606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).