2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C80H132N2O8 — CID 102287588

IUPAC2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCCCCCCCCCCOc1cc(-c2nc3cc4oc(-c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)nc4cc3o2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C80H132N2O8/c1-7-13-19-25-31-37-43-49-55-83-73-61-67(62-74(84-56-50-44-38-32-26-20-14-8-2)77(73)87-59-53-47-41-35-29-23-17-11-5)79-81-69-65-72-70(66-71(69)89-79)82-80(90-72)68-63-75(85-57-51-45-39-33-27-21-15-9-3)78(88-60-54-48-42-36-30-24-18-12-6)76(64-68)86-58-52-46-40-34-28-22-16-10-4/h61-66H,7-60H2,1-6H3
InChIKeyUTWOAPKFSHDSSD-UHFFFAOYSA-N
MW1249.94 g/mol
LogP26.42
Rot. Bonds62

About 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 102287588) has the molecular formula C80H132N2O8 and a molecular weight of 1249.94 g/mol. Its IUPAC name is 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID102287588
Molecular FormulaC80H132N2O8
Molecular Weight1249.94 g/mol
Exact Mass1249.00
IUPAC Name2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCCCCCCCCCCOc1cc(-c2nc3cc4oc(-c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)nc4cc3o2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C80H132N2O8/c1-7-13-19-25-31-37-43-49-55-83-73-61-67(62-74(84-56-50-44-38-32-26-20-14-8-2)77(73)87-59-53-47-41-35-29-23-17-11-5)79-81-69-65-72-70(66-71(69)89-79)82-80(90-72)68-63-75(85-57-51-45-39-33-27-21-15-9-3)78(88-60-54-48-42-36-30-24-18-12-6)76(64-68)86-58-52-46-40-34-28-22-16-10-4/h61-66H,7-60H2,1-6H3
InChIKeyUTWOAPKFSHDSSD-UHFFFAOYSA-N
XLogP26.42
TPSA107.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds62
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.94
LogP ≤ 526.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102287584
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
CID 42612577
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
CID 122385335
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
[3-hydroxy-4-[[4-(6-tetradecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 136790257
[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 136790261
5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
CID 87211806

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 102287588) is 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CCCCCCCCCCOc1cc(-c2nc3cc4oc(-c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)nc4cc3o2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is UTWOAPKFSHDSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H132N2O8/c1-7-13-19-25-31-37-43-49-55-83-73-61-67(62-74(84-56-50-44-38-32-26-20-14-8-2)77(73)87-59-53-47-41-35-29-23-17-11-5)79-81-69-65-72-70(66-71(69)89-79)82-80(90-72)68-63-75(85-57-51-45-39-33-27-21-15-9-3)78(88-60-54-48-42-36-30-24-18-12-6)76(64-68)86-58-52-46-40-34-28-22-16-10-4/h61-66H,7-60H2,1-6H3.
What are the key properties of 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 1249.94 g/mol, XLogP of 26.42, 62 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 102287588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).