[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium

C47H50N3+ — CID 58965892

About [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium (PubChem CID 58965892) has the molecular formula C47H50N3+ and a molecular weight of 656.94 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
• PubChem CID: 58965892
• Molecular Formula: C47H50N3+
• Molecular Weight: 656.94 g/mol
• Exact Mass: 656.40
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
• SMILES: CCN1/C(=C/C=C2\C=C/C(=C\C=C3\N(CC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C47H50N3/c1-9-48-41-27-21-33(3)31-39(41)46(5,6)43(48)29-25-35-23-24-36(45(35)50(37-17-13-11-14-18-37)38-19-15-12-16-20-38)26-30-44-47(7,8)40-32-34(4)22-28-42(40)49(44)10-2/h11-32H,9-10H2,1-8H3/q+1
• InChIKey: FHXOACLJMKFEPC-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.94
LogP ≤ 5	11.40
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-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium (CID 58965892) is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium.

What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?

The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium is CCN1/C(=C/C=C2\C=C/C(=C\C=C3\N(CC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?

The InChIKey is FHXOACLJMKFEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N3/c1-9-48-41-27-21-33(3)31-39(41)46(5,6)43(48)29-25-35-23-24-36(45(35)50(37-17-13-11-14-18-37)38-19-15-12-16-20-38)26-30-44-47(7,8)40-32-34(4)22-28-42(40)49(44)10-2/h11-32H,9-10H2,1-8H3/q+1.

What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium?

[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium has a molecular weight of 656.94 g/mol, XLogP of 11.40, 6 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-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium is sourced from PubChem (CID 58965892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).