[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C53H60N3O4+ — CID 58830864

About [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 58830864) has the molecular formula C53H60N3O4+ and a molecular weight of 803.08 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
• PubChem CID: 58830864
• Molecular Formula: C53H60N3O4+
• Molecular Weight: 803.08 g/mol
• Exact Mass: 802.46
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
• SMILES: COC(=O)CCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCC(=O)OC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C53H60N3O4/c1-37-23-29-45-43(35-37)52(3,4)47(54(45)33-15-21-49(57)59-7)31-27-39-25-26-40(51(39)56(41-17-11-9-12-18-41)42-19-13-10-14-20-42)28-32-48-53(5,6)44-36-38(2)24-30-46(44)55(48)34-16-22-50(58)60-8/h9-14,17-20,23-24,27-32,35-36H,15-16,21-22,25-26,33-34H2,1-8H3/q+1
• InChIKey: MMKYQICZPNCGIU-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 62.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.08
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 58830864) is [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is COC(=O)CCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCC(=O)OC)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-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The InChIKey is MMKYQICZPNCGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N3O4/c1-37-23-29-45-43(35-37)52(3,4)47(54(45)33-15-21-49(57)59-7)31-27-39-25-26-40(51(39)56(41-17-11-9-12-18-41)42-19-13-10-14-20-42)28-32-48-53(5,6)44-36-38(2)24-30-46(44)55(48)34-16-22-50(58)60-8/h9-14,17-20,23-24,27-32,35-36H,15-16,21-22,25-26,33-34H2,1-8H3/q+1.

What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 803.08 g/mol, XLogP of 11.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 58830864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).