2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole

C33H34FN5 — CID 145033240

About 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole

2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole (PubChem CID 145033240) has the molecular formula C33H34FN5 and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole
• PubChem CID: 145033240
• Molecular Formula: C33H34FN5
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1\c(-c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)n[nH]\c1=C\C)CN1CCCC1
• InChI: InChI=1S/C33H34FN5/c1-5-23(21-39-17-8-9-18-39)20-24(6-2)22(4)19-28-29(7-3)37-38-32(28)33-35-30-12-10-11-27(31(30)36-33)25-13-15-26(34)16-14-25/h5-7,10-16,19-20,37H,1,4,8-9,17-18,21H2,2-3H3,(H,35,36)/b23-20+,24-6+,28-19+,29-7+
• InChIKey: BIXUHXZTABYNEF-ODIDMGLKSA-N
• XLogP: 6.05
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole?

The IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole (CID 145033240) is 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole.

What is the SMILES notation for 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole?

The canonical SMILES for 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole is C=C/C(=C\C(=C/C)C(=C)/C=c1\c(-c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)n[nH]\c1=C\C)CN1CCCC1.

What is the InChIKey of 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole?

The InChIKey is BIXUHXZTABYNEF-ODIDMGLKSA-N. The full InChI is InChI=1S/C33H34FN5/c1-5-23(21-39-17-8-9-18-39)20-24(6-2)22(4)19-28-29(7-3)37-38-32(28)33-35-30-12-10-11-27(31(30)36-33)25-13-15-26(34)16-14-25/h5-7,10-16,19-20,37H,1,4,8-9,17-18,21H2,2-3H3,(H,35,36)/b23-20+,24-6+,28-19+,29-7+.

What are the key properties of 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole?

2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole has a molecular weight of 519.67 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,5E)-5-ethylidene-4-[(3E,4E)-3-ethylidene-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-benzimidazole is sourced from PubChem (CID 145033240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).