2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

C46H54N2O2 — CID 118531049

IUPAC2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCCCCc1ccc(/C=C/c2nc3ccc4c(ccc5nc(/C=C/c6ccc(CCCCCCCCC)cc6)oc54)c3o2)cc1
InChIInChI=1S/C46H54N2O2/c1-3-5-7-9-11-13-15-17-35-19-23-37(24-20-35)27-33-43-47-41-31-29-40-39(45(41)49-43)30-32-42-46(40)50-44(48-42)34-28-38-25-21-36(22-26-38)18-16-14-12-10-8-6-4-2/h19-34H,3-18H2,1-2H3/b33-27+,34-28+
InChIKeyRAIXWVNCBSFIFN-SWMYPXFDSA-N
MW666.95 g/mol
LogP14.05
Rot. Bonds20

About 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (PubChem CID 118531049) has the molecular formula C46H54N2O2 and a molecular weight of 666.95 g/mol. Its IUPAC name is 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
PubChem CID118531049
Molecular FormulaC46H54N2O2
Molecular Weight666.95 g/mol
Exact Mass666.42
IUPAC Name2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCCCCc1ccc(/C=C/c2nc3ccc4c(ccc5nc(/C=C/c6ccc(CCCCCCCCC)cc6)oc54)c3o2)cc1
InChIInChI=1S/C46H54N2O2/c1-3-5-7-9-11-13-15-17-35-19-23-37(24-20-35)27-33-43-47-41-31-29-40-39(45(41)49-43)30-32-42-46(40)50-44(48-42)34-28-38-25-21-36(22-26-38)18-16-14-12-10-8-6-4-2/h19-34H,3-18H2,1-2H3/b33-27+,34-28+
InChIKeyRAIXWVNCBSFIFN-SWMYPXFDSA-N
XLogP14.05
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 3128917
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
CID 59500103
4,8-bis[(E)-2-(4-hexylphenyl)ethenyl]-1,5-naphthyridine
CID 59500116
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
CID 88901550
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The IUPAC name of 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (CID 118531049) is 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is CCCCCCCCCc1ccc(/C=C/c2nc3ccc4c(ccc5nc(/C=C/c6ccc(CCCCCCCCC)cc6)oc54)c3o2)cc1.
What is the InChIKey of 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The InChIKey is RAIXWVNCBSFIFN-SWMYPXFDSA-N. The full InChI is InChI=1S/C46H54N2O2/c1-3-5-7-9-11-13-15-17-35-19-23-37(24-20-35)27-33-43-47-41-31-29-40-39(45(41)49-43)30-32-42-46(40)50-44(48-42)34-28-38-25-21-36(22-26-38)18-16-14-12-10-8-6-4-2/h19-34H,3-18H2,1-2H3/b33-27+,34-28+.
What are the key properties of 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole has a molecular weight of 666.95 g/mol, XLogP of 14.05, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(E)-2-(4-nonylphenyl)ethenyl]-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is sourced from PubChem (CID 118531049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).