(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole

C45H51FN4 — CID 145246907

About (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole

(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole (PubChem CID 145246907) has the molecular formula C45H51FN4 and a molecular weight of 666.93 g/mol. Its IUPAC name is (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole.

Molecular Properties

• Compound Name: (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole
• PubChem CID: 145246907
• Molecular Formula: C45H51FN4
• Molecular Weight: 666.93 g/mol
• Exact Mass: 666.41
• IUPAC Name: (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole
• SMILES: C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)C(/C=C(\C=C)CCc2ccccc2)=C/C)[nH]c1C
• InChI: InChI=1S/C45H51FN4/c1-7-17-40(38-28-36(29-39(46)30-38)20-16-25-50-23-14-15-24-50)41-31-44(47-33(41)6)45-42(43(10-4)48-49-45)26-32(5)37(9-3)27-34(8-2)21-22-35-18-12-11-13-19-35/h7-13,17-19,26-31,47-48H,1-2,5,14-16,20-25H2,3-4,6H3/b34-27+,37-9+,40-17-,42-26+,43-10+
• InChIKey: SMZRWYUMOXSMCG-PJGLNFBXSA-N
• XLogP: 9.33
• TPSA: 47.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.93
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole?

The IUPAC name of (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole (CID 145246907) is (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole.

What is the SMILES notation for (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole?

The canonical SMILES for (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole is C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)C(/C=C(\C=C)CCc2ccccc2)=C/C)[nH]c1C.

What is the InChIKey of (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole?

The InChIKey is SMZRWYUMOXSMCG-PJGLNFBXSA-N. The full InChI is InChI=1S/C45H51FN4/c1-7-17-40(38-28-36(29-39(46)30-38)20-16-25-50-23-14-15-24-50)41-31-44(47-33(41)6)45-42(43(10-4)48-49-45)26-32(5)37(9-3)27-34(8-2)21-22-35-18-12-11-13-19-35/h7-13,17-19,26-31,47-48H,1-2,5,14-16,20-25H2,3-4,6H3/b34-27+,37-9+,40-17-,42-26+,43-10+.

What are the key properties of (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole?

(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole has a molecular weight of 666.93 g/mol, XLogP of 9.33, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole is sourced from PubChem (CID 145246907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).