2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine

C80H47N11O6 — CID 89223280

IUPAC2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESC=C(Oc1ncccc1C)c1ccc(-c2c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c2-c2ccc(-c3nc4cccnc4o3)cc2)cc1
InChIInChI=1S/C80H47N11O6/c1-45-9-3-39-81-70(45)92-46(2)47-15-17-48(18-16-47)64-65(49-19-29-54(30-20-49)71-87-59-10-4-40-82-76(59)93-71)67(51-23-33-56(34-24-51)73-89-61-12-6-42-84-78(61)95-73)69(53-27-37-58(38-28-53)75-91-63-14-8-44-86-80(63)97-75)68(52-25-35-57(36-26-52)74-90-62-13-7-43-85-79(62)96-74)66(64)50-21-31-55(32-22-50)72-88-60-11-5-41-83-77(60)94-72/h3-44H,2H2,1H3
InChIKeyJMGIXXZFPQOPPJ-UHFFFAOYSA-N
MW1258.33 g/mol
LogP19.46
Rot. Bonds14

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

2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 89223280) has the molecular formula C80H47N11O6 and a molecular weight of 1258.33 g/mol. Its IUPAC name is 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID89223280
Molecular FormulaC80H47N11O6
Molecular Weight1258.33 g/mol
Exact Mass1257.37
IUPAC Name2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESC=C(Oc1ncccc1C)c1ccc(-c2c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c2-c2ccc(-c3nc4cccnc4o3)cc2)cc1
InChIInChI=1S/C80H47N11O6/c1-45-9-3-39-81-70(45)92-46(2)47-15-17-48(18-16-47)64-65(49-19-29-54(30-20-49)71-87-59-10-4-40-82-76(59)93-71)67(51-23-33-56(34-24-51)73-89-61-12-6-42-84-78(61)95-73)69(53-27-37-58(38-28-53)75-91-63-14-8-44-86-80(63)97-75)68(52-25-35-57(36-26-52)74-90-62-13-7-43-85-79(62)96-74)66(64)50-21-31-55(32-22-50)72-88-60-11-5-41-83-77(60)94-72/h3-44H,2H2,1H3
InChIKeyJMGIXXZFPQOPPJ-UHFFFAOYSA-N
XLogP19.46
TPSA216.72 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.33
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine (CID 89223280) is 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine is C=C(Oc1ncccc1C)c1ccc(-c2c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c(-c3ccc(-c4nc5cccnc5o4)cc3)c2-c2ccc(-c3nc4cccnc4o3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is JMGIXXZFPQOPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H47N11O6/c1-45-9-3-39-81-70(45)92-46(2)47-15-17-48(18-16-47)64-65(49-19-29-54(30-20-49)71-87-59-10-4-40-82-76(59)93-71)67(51-23-33-56(34-24-51)73-89-61-12-6-42-84-78(61)95-73)69(53-27-37-58(38-28-53)75-91-63-14-8-44-86-80(63)97-75)68(52-25-35-57(36-26-52)74-90-62-13-7-43-85-79(62)96-74)66(64)50-21-31-55(32-22-50)72-88-60-11-5-41-83-77(60)94-72/h3-44H,2H2,1H3.
What are the key properties of 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 1258.33 g/mol, XLogP of 19.46, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[1-[(3-methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 89223280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).