2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene

C26H32N2O — CID 143467408

IUPAC2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene
SMILESC=C.CC.CC=C/C(C)=C\C=C(/C)c1nnc(C2=CC=Cc3ccccc3C2)o1
InChIInChI=1S/C22H22N2O.C2H6.C2H4/c1-4-8-16(2)13-14-17(3)21-23-24-22(25-21)20-12-7-11-18-9-5-6-10-19(18)15-20;2*1-2/h4-14H,15H2,1-3H3;1-2H3;1-2H2/b8-4?,16-13-,17-14+;;
InChIKeyAVYRYXWRLSUJRY-ALGPJJNISA-N
MW388.56 g/mol
LogP7.48
Rot. Bonds4

About 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene

2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene (PubChem CID 143467408) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene.

Molecular Properties

Compound Name2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene
PubChem CID143467408
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene
SMILESC=C.CC.CC=C/C(C)=C\C=C(/C)c1nnc(C2=CC=Cc3ccccc3C2)o1
InChIInChI=1S/C22H22N2O.C2H6.C2H4/c1-4-8-16(2)13-14-17(3)21-23-24-22(25-21)20-12-7-11-18-9-5-6-10-19(18)15-20;2*1-2/h4-14H,15H2,1-3H3;1-2H3;1-2H2/b8-4?,16-13-,17-14+;;
InChIKeyAVYRYXWRLSUJRY-ALGPJJNISA-N
XLogP7.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene?
The IUPAC name of 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene (CID 143467408) is 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene.
What is the SMILES notation for 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene?
The canonical SMILES for 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene is C=C.CC.CC=C/C(C)=C\C=C(/C)c1nnc(C2=CC=Cc3ccccc3C2)o1.
What is the InChIKey of 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene?
The InChIKey is AVYRYXWRLSUJRY-ALGPJJNISA-N. The full InChI is InChI=1S/C22H22N2O.C2H6.C2H4/c1-4-8-16(2)13-14-17(3)21-23-24-22(25-21)20-12-7-11-18-9-5-6-10-19(18)15-20;2*1-2/h4-14H,15H2,1-3H3;1-2H3;1-2H2/b8-4?,16-13-,17-14+;;.
What are the key properties of 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene?
2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene has a molecular weight of 388.56 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-benzo[7]annulen-6-yl)-5-[(2E,4Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole;ethane;ethene is sourced from PubChem (CID 143467408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).