2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

C48H54N2O2 — CID 118531058

IUPAC2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCCCCCc1ccc(C#Cc2nc3ccc4c(ccc5nc(C#Cc6ccc(CCCCCCCCCC)cc6)oc54)c3o2)cc1
InChIInChI=1S/C48H54N2O2/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)29-35-45-49-43-33-31-42-41(47(43)51-45)32-34-44-48(42)52-46(50-44)36-30-40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2/h21-28,31-34H,3-20H2,1-2H3
InChIKeyAPXVMGGJSKVGDQ-UHFFFAOYSA-N
MW690.97 g/mol
LogP13.29
Rot. Bonds18

About 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (PubChem CID 118531058) has the molecular formula C48H54N2O2 and a molecular weight of 690.97 g/mol. Its IUPAC name is 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
PubChem CID118531058
Molecular FormulaC48H54N2O2
Molecular Weight690.97 g/mol
Exact Mass690.42
IUPAC Name2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCCCCCc1ccc(C#Cc2nc3ccc4c(ccc5nc(C#Cc6ccc(CCCCCCCCCC)cc6)oc54)c3o2)cc1
InChIInChI=1S/C48H54N2O2/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)29-35-45-49-43-33-31-42-41(47(43)51-45)32-34-44-48(42)52-46(50-44)36-30-40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2/h21-28,31-34H,3-20H2,1-2H3
InChIKeyAPXVMGGJSKVGDQ-UHFFFAOYSA-N
XLogP13.29
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.97
LogP ≤ 513.29
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(oct-1-ynyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531026
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531049
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The IUPAC name of 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (CID 118531058) is 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is CCCCCCCCCCc1ccc(C#Cc2nc3ccc4c(ccc5nc(C#Cc6ccc(CCCCCCCCCC)cc6)oc54)c3o2)cc1.
What is the InChIKey of 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The InChIKey is APXVMGGJSKVGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2O2/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)29-35-45-49-43-33-31-42-41(47(43)51-45)32-34-44-48(42)52-46(50-44)36-30-40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2/h21-28,31-34H,3-20H2,1-2H3.
What are the key properties of 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole has a molecular weight of 690.97 g/mol, XLogP of 13.29, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(4-decylphenyl)ethynyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is sourced from PubChem (CID 118531058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).