(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid

C61H54N3O4+ — CID 135963016

About (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid

(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid (PubChem CID 135963016) has the molecular formula C61H54N3O4+ and a molecular weight of 893.12 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
• PubChem CID: 135963016
• Molecular Formula: C61H54N3O4+
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.41
• IUPAC Name: (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
• SMILES: CC1(C)C(/C=C/C2=C(N(c3ccccc3)c3ccc4ccccc4c3)/C(=C/C=C3/N(Cc4ccccc4)c4ccc(C(=O)O)cc4C3(C)C)CC2)=[N+](Cc2ccccc2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C61H53N3O4/c1-60(2)51-37-47(58(65)66)27-32-53(51)62(39-41-16-8-5-9-17-41)55(60)34-29-44-24-25-45(57(44)64(49-22-12-7-13-23-49)50-31-26-43-20-14-15-21-46(43)36-50)30-35-56-61(3,4)52-38-48(59(67)68)28-33-54(52)63(56)40-42-18-10-6-11-19-42/h5-23,26-38H,24-25,39-40H2,1-4H3,(H-,65,66,67,68)/p+1
• InChIKey: BNTNEIYASCWXED-UHFFFAOYSA-O
• XLogP: 14.06
• TPSA: 84.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

The IUPAC name of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid (CID 135963016) is (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid.

What is the SMILES notation for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

The canonical SMILES for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid is CC1(C)C(/C=C/C2=C(N(c3ccccc3)c3ccc4ccccc4c3)/C(=C/C=C3/N(Cc4ccccc4)c4ccc(C(=O)O)cc4C3(C)C)CC2)=[N+](Cc2ccccc2)c2ccc(C(=O)O)cc21.

What is the InChIKey of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

The InChIKey is BNTNEIYASCWXED-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H53N3O4/c1-60(2)51-37-47(58(65)66)27-32-53(51)62(39-41-16-8-5-9-17-41)55(60)34-29-44-24-25-45(57(44)64(49-22-12-7-13-23-49)50-31-26-43-20-14-15-21-46(43)36-50)30-35-56-61(3,4)52-38-48(59(67)68)28-33-54(52)63(56)40-42-18-10-6-11-19-42/h5-23,26-38H,24-25,39-40H2,1-4H3,(H-,65,66,67,68)/p+1.

What are the key properties of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 893.12 g/mol, XLogP of 14.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 135963016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).