2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine

C32H36N6S — CID 145033994

About 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine

2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 145033994) has the molecular formula C32H36N6S and a molecular weight of 536.75 g/mol. Its IUPAC name is 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 145033994
• Molecular Formula: C32H36N6S
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1\c(-c2nc3c(-c4ccsc4)nccc3[nH]2)n[nH]\c1=C\C)CCCN1CCCC1
• InChI: InChI=1S/C32H36N6S/c1-5-23(11-10-17-38-15-8-9-16-38)20-24(6-2)22(4)19-26-27(7-3)36-37-30(26)32-34-28-12-14-33-29(31(28)35-32)25-13-18-39-21-25/h5-7,12-14,18-21,36H,1,4,8-11,15-17H2,2-3H3,(H,34,35)/b23-20+,24-6+,26-19+,27-7+
• InChIKey: MAFFOCIGFAOPGX-ANZVAPRBSA-N
• XLogP: 6.15
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (CID 145033994) is 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is C=C/C(=C\C(=C/C)C(=C)/C=c1\c(-c2nc3c(-c4ccsc4)nccc3[nH]2)n[nH]\c1=C\C)CCCN1CCCC1.

What is the InChIKey of 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?

The InChIKey is MAFFOCIGFAOPGX-ANZVAPRBSA-N. The full InChI is InChI=1S/C32H36N6S/c1-5-23(11-10-17-38-15-8-9-16-38)20-24(6-2)22(4)19-26-27(7-3)36-37-30(26)32-34-28-12-14-33-29(31(28)35-32)25-13-18-39-21-25/h5-7,12-14,18-21,36H,1,4,8-11,15-17H2,2-3H3,(H,34,35)/b23-20+,24-6+,26-19+,27-7+.

What are the key properties of 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?

2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 536.75 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,5E)-4-[(Z,3E)-5-ethenyl-3-ethylidene-2-methylidene-8-pyrrolidin-1-yloct-4-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 145033994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).