[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

C49H56N3+ — CID 59429078

About [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 59429078) has the molecular formula C49H56N3+ and a molecular weight of 687.01 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
• PubChem CID: 59429078
• Molecular Formula: C49H56N3+
• Molecular Weight: 687.01 g/mol
• Exact Mass: 686.45
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
• SMILES: CCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C49H56N3/c1-7-9-35-50-43-27-19-17-25-41(43)48(3,4)45(50)33-31-37-29-30-38(47(37)52(39-21-13-11-14-22-39)40-23-15-12-16-24-40)32-34-46-49(5,6)42-26-18-20-28-44(42)51(46)36-10-8-2/h11-28,31-34H,7-10,29-30,35-36H2,1-6H3/q+1
• InChIKey: XKNVOHSVAPIBGL-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.01
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (CID 59429078) is [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is CCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

The InChIKey is XKNVOHSVAPIBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N3/c1-7-9-35-50-43-27-19-17-25-41(43)48(3,4)45(50)33-31-37-29-30-38(47(37)52(39-21-13-11-14-22-39)40-23-15-12-16-24-40)32-34-46-49(5,6)42-26-18-20-28-44(42)51(46)36-10-8-2/h11-28,31-34H,7-10,29-30,35-36H2,1-6H3/q+1.

What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 687.01 g/mol, XLogP of 12.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 59429078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).