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

C48H52N3+ — CID 58965922

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

[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium (PubChem CID 58965922) has the molecular formula C48H52N3+ and a molecular weight of 670.97 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-3-methylcyclopent-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]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium
• PubChem CID: 58965922
• Molecular Formula: C48H52N3+
• Molecular Weight: 670.97 g/mol
• Exact Mass: 670.42
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium
• SMILES: CCN1/C(=C/C=C2\C=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/C48H52N3/c1-10-49-42-26-22-33(3)30-40(42)47(6,7)44(49)28-24-36-32-35(5)39(46(36)51(37-18-14-12-15-19-37)38-20-16-13-17-21-38)25-29-45-48(8,9)41-31-34(4)23-27-43(41)50(45)11-2/h12-32H,10-11H2,1-9H3/q+1
• InChIKey: CCLLEZVZZCLFAV-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.97
LogP ≤ 5	11.80
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]-3-methylcyclopent-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]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium (CID 58965922) is [(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-3-methylcyclopent-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]-3-methylcyclopent-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]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium is CCN1/C(=C/C=C2\C=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]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium?

The InChIKey is CCLLEZVZZCLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N3/c1-10-49-42-26-22-33(3)30-40(42)47(6,7)44(49)28-24-36-32-35(5)39(46(36)51(37-18-14-12-15-19-37)38-20-16-13-17-21-38)25-29-45-48(8,9)41-31-34(4)23-27-43(41)50(45)11-2/h12-32H,10-11H2,1-9H3/q+1.

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

[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium has a molecular weight of 670.97 g/mol, XLogP of 11.80, 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]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium is sourced from PubChem (CID 58965922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).