3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine

C33H30FN5S — CID 145252909

About 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine

3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine (PubChem CID 145252909) has the molecular formula C33H30FN5S and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine.

Molecular Properties

• Compound Name: 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
• PubChem CID: 145252909
• Molecular Formula: C33H30FN5S
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.22
• IUPAC Name: 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
• SMILES: C=C/C=C(/c1ccc(F)s1)c1nc(-c2n[nH]/c(=C/C=C(\C)c3cncc(CCc4ccccc4)c3)c2=C)[nH]c1C
• InChI: InChI=1S/C33H30FN5S/c1-5-9-27(29-16-17-30(34)40-29)32-23(4)36-33(37-32)31-22(3)28(38-39-31)15-12-21(2)26-18-25(19-35-20-26)14-13-24-10-7-6-8-11-24/h5-12,15-20,38H,1,3,13-14H2,2,4H3,(H,36,37)/b21-12+,27-9-,28-15+
• InChIKey: GTSSQCQRBLGAGD-HPWUPFTKSA-N
• XLogP: 6.40
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine?

The IUPAC name of 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine (CID 145252909) is 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine.

What is the SMILES notation for 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine?

The canonical SMILES for 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine is C=C/C=C(/c1ccc(F)s1)c1nc(-c2n[nH]/c(=C/C=C(\C)c3cncc(CCc4ccccc4)c3)c2=C)[nH]c1C.

What is the InChIKey of 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine?

The InChIKey is GTSSQCQRBLGAGD-HPWUPFTKSA-N. The full InChI is InChI=1S/C33H30FN5S/c1-5-9-27(29-16-17-30(34)40-29)32-23(4)36-33(37-32)31-22(3)28(38-39-31)15-12-21(2)26-18-25(19-35-20-26)14-13-24-10-7-6-8-11-24/h5-12,15-20,38H,1,3,13-14H2,2,4H3,(H,36,37)/b21-12+,27-9-,28-15+.

What are the key properties of 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine?

3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine has a molecular weight of 547.70 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine is sourced from PubChem (CID 145252909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).