4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole

C38H48N4 — CID 118029508

IUPAC4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole
SMILESC=CC(=C)C1N=C(C(=C(C)C)/C(C)=C\C/C(C)=C(/C2=NC(C(=C)C=C)C(/C(C)=C/C)=N2)C(C)=C2CC2)N=C1/C(C)=C/C
InChIInChI=1S/C38H48N4/c1-14-23(7)33-34(24(8)15-2)40-37(39-33)31(22(5)6)27(11)18-19-28(12)32(29(13)30-20-21-30)38-41-35(25(9)16-3)36(42-38)26(10)17-4/h14-18,33,35H,1,3,7,9,19-21H2,2,4-6,8,10-13H3/b24-15+,26-17+,27-18-,32-28+
InChIKeyVAEBHHLFZVUFRQ-XXZRJUKLSA-N
MW560.83 g/mol
LogP9.95
Rot. Bonds12

About 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole

4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole (PubChem CID 118029508) has the molecular formula C38H48N4 and a molecular weight of 560.83 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole
PubChem CID118029508
Molecular FormulaC38H48N4
Molecular Weight560.83 g/mol
Exact Mass560.39
IUPAC Name4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole
SMILESC=CC(=C)C1N=C(C(=C(C)C)/C(C)=C\C/C(C)=C(/C2=NC(C(=C)C=C)C(/C(C)=C/C)=N2)C(C)=C2CC2)N=C1/C(C)=C/C
InChIInChI=1S/C38H48N4/c1-14-23(7)33-34(24(8)15-2)40-37(39-33)31(22(5)6)27(11)18-19-28(12)32(29(13)30-20-21-30)38-41-35(25(9)16-3)36(42-38)26(10)17-4/h14-18,33,35H,1,3,7,9,19-21H2,2,4-6,8,10-13H3/b24-15+,26-17+,27-18-,32-28+
InChIKeyVAEBHHLFZVUFRQ-XXZRJUKLSA-N
XLogP9.95
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole?
The IUPAC name of 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole (CID 118029508) is 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole?
The canonical SMILES for 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole is C=CC(=C)C1N=C(C(=C(C)C)/C(C)=C\C/C(C)=C(/C2=NC(C(=C)C=C)C(/C(C)=C/C)=N2)C(C)=C2CC2)N=C1/C(C)=C/C.
What is the InChIKey of 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole?
The InChIKey is VAEBHHLFZVUFRQ-XXZRJUKLSA-N. The full InChI is InChI=1S/C38H48N4/c1-14-23(7)33-34(24(8)15-2)40-37(39-33)31(22(5)6)27(11)18-19-28(12)32(29(13)30-20-21-30)38-41-35(25(9)16-3)36(42-38)26(10)17-4/h14-18,33,35H,1,3,7,9,19-21H2,2,4-6,8,10-13H3/b24-15+,26-17+,27-18-,32-28+.
What are the key properties of 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole?
4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole has a molecular weight of 560.83 g/mol, XLogP of 9.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-2-[(1E,4Z)-6-[4-buta-1,3-dien-2-yl-5-[(E)-but-2-en-2-yl]-4H-imidazol-2-yl]-1-(1-cyclopropylideneethyl)-2,5,7-trimethylocta-1,4,6-trienyl]-5-[(E)-but-2-en-2-yl]-4H-imidazole is sourced from PubChem (CID 118029508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).