ethane;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

C35H36FN5S — CID 145252908

About ethane;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

ethane;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 145252908) has the molecular formula C35H36FN5S and a molecular weight of 577.77 g/mol. Its IUPAC name is ethane;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: ethane;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: 145252908
• Molecular Formula: C35H36FN5S
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.27
• IUPAC Name: ethane;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.CC
• InChI: InChI=1S/C33H30FN5S.C2H6/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;1-2/h5-12,15-20,38H,1,3,13-14H2,2,4H3,(H,36,37);1-2H3/b21-12+,27-9-,28-15+
• InChIKey: PIXJVOPUUNEHSW-YAWPCBDBSA-N
• XLogP: 7.43
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	7.43
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 ethane;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 ethane;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 145252908) is ethane;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 ethane;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 ethane;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.CC.

What is the InChIKey of ethane;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 PIXJVOPUUNEHSW-YAWPCBDBSA-N. The full InChI is InChI=1S/C33H30FN5S.C2H6/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;1-2/h5-12,15-20,38H,1,3,13-14H2,2,4H3,(H,36,37);1-2H3/b21-12+,27-9-,28-15+;.

What are the key properties of ethane;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?

ethane;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 577.77 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;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 145252908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).