2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

C28H30N2O2 — CID 118531026

IUPAC2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCC#Cc1nc2ccc3c(ccc4nc(C#CCCCCCC)oc43)c2o1
InChIInChI=1S/C28H30N2O2/c1-3-5-7-9-11-13-15-25-29-23-19-17-22-21(27(23)31-25)18-20-24-28(22)32-26(30-24)16-14-12-10-8-6-4-2/h17-20H,3-12H2,1-2H3
InChIKeyIODCLVMQYHRZEI-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.77
Rot. Bonds8

About 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (PubChem CID 118531026) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
PubChem CID118531026
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCC#Cc1nc2ccc3c(ccc4nc(C#CCCCCCC)oc43)c2o1
InChIInChI=1S/C28H30N2O2/c1-3-5-7-9-11-13-15-25-29-23-19-17-22-21(27(23)31-25)18-20-24-28(22)32-26(30-24)16-14-12-10-8-6-4-2/h17-20H,3-12H2,1-2H3
InChIKeyIODCLVMQYHRZEI-UHFFFAOYSA-N
XLogP7.77
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531058
2-dec-1-ynylpyrimidine
CID 71528041
3-octadec-1-ynylperylene
CID 102404974
1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-oct-1-ynylpyridine
CID 12931148
2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531049
tridec-1-ynylbenzene
CID 19991064
2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531033
2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole
CID 135075594
ethane;non-1-ynylbenzene
CID 143616673
2,7-dimethyl-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531010
7-methoxy-2-oct-1-ynyl-1-benzofuran
CID 25096635

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The IUPAC name of 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (CID 118531026) is 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The canonical SMILES for 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is CCCCCCC#Cc1nc2ccc3c(ccc4nc(C#CCCCCCC)oc43)c2o1.
What is the InChIKey of 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The InChIKey is IODCLVMQYHRZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-3-5-7-9-11-13-15-25-29-23-19-17-22-21(27(23)31-25)18-20-24-28(22)32-26(30-24)16-14-12-10-8-6-4-2/h17-20H,3-12H2,1-2H3.
What are the key properties of 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole has a molecular weight of 426.56 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is sourced from PubChem (CID 118531026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).