2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide

C58H55N4O2+ — CID 54502926

About 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide

2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide (PubChem CID 54502926) has the molecular formula C58H55N4O2+ and a molecular weight of 840.10 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide
• PubChem CID: 54502926
• Molecular Formula: C58H55N4O2+
• Molecular Weight: 840.10 g/mol
• Exact Mass: 839.43
• IUPAC Name: 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide
• SMILES: CC1(C)C(=CC=C2C=C(C=CC3=[N+](CC(=O)N(c4ccccc4)c4ccccc4)c4ccccc4C3(C)C)CCC2)N(CC(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
• InChI: InChI=1S/C58H55N4O2/c1-57(2)49-32-17-19-34-51(49)59(41-55(63)61(45-24-9-5-10-25-45)46-26-11-6-12-27-46)53(57)38-36-43-22-21-23-44(40-43)37-39-54-58(3,4)50-33-18-20-35-52(50)60(54)42-56(64)62(47-28-13-7-14-29-47)48-30-15-8-16-31-48/h5-20,24-40H,21-23,41-42H2,1-4H3/q+1
• InChIKey: YDRUQEWWBMGWNC-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 46.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.10
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide?

The IUPAC name of 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide (CID 54502926) is 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide.

What is the SMILES notation for 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide?

The canonical SMILES for 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide is CC1(C)C(=CC=C2C=C(C=CC3=[N+](CC(=O)N(c4ccccc4)c4ccccc4)c4ccccc4C3(C)C)CCC2)N(CC(=O)N(c2ccccc2)c2ccccc2)c2ccccc21.

What is the InChIKey of 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide?

The InChIKey is YDRUQEWWBMGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N4O2/c1-57(2)49-32-17-19-34-51(49)59(41-55(63)61(45-24-9-5-10-25-45)46-26-11-6-12-27-46)53(57)38-36-43-22-21-23-44(40-43)37-39-54-58(3,4)50-33-18-20-35-52(50)60(54)42-56(64)62(47-28-13-7-14-29-47)48-30-15-8-16-31-48/h5-20,24-40H,21-23,41-42H2,1-4H3/q+1.

What are the key properties of 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide?

2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide has a molecular weight of 840.10 g/mol, XLogP of 13.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide is sourced from PubChem (CID 54502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).