[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

C53H52N3+ — CID 123848681

About [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 123848681) has the molecular formula C53H52N3+ and a molecular weight of 731.02 g/mol. Its IUPAC name is [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

• Compound Name: [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
• PubChem CID: 123848681
• Molecular Formula: C53H52N3+
• Molecular Weight: 731.02 g/mol
• Exact Mass: 730.42
• IUPAC Name: [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
• SMILES: CCN1/C(=C/C=C2CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C53H52N3/c1-7-54-45-33-29-37-19-15-17-25-43(37)49(45)52(3,4)47(54)35-31-39-27-28-40(51(39)56(41-21-11-9-12-22-41)42-23-13-10-14-24-42)32-36-48-53(5,6)50-44-26-18-16-20-38(44)30-34-46(50)55(48)8-2/h9-26,29-36H,7-8,27-28H2,1-6H3/q+1
• InChIKey: KUYNAWDAYSJYOQ-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.02
LogP ≤ 5	13.32
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)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

The IUPAC name of [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (CID 123848681) is [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

What is the SMILES notation for [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

The canonical SMILES for [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is CCN1/C(=C/C=C2CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

The InChIKey is KUYNAWDAYSJYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N3/c1-7-54-45-33-29-37-19-15-17-25-43(37)49(45)52(3,4)47(54)35-31-39-27-28-40(51(39)56(41-21-11-9-12-22-41)42-23-13-10-14-24-42)32-36-48-53(5,6)50-44-26-18-16-20-38(44)30-34-46(50)55(48)8-2/h9-26,29-36H,7-8,27-28H2,1-6H3/q+1.

What are the key properties of [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?

[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 731.02 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 123848681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).