(4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C50H55N3O4S — CID 177392875

About (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 177392875) has the molecular formula C50H55N3O4S and a molecular weight of 794.07 g/mol. Its IUPAC name is (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 177392875
• Molecular Formula: C50H55N3O4S
• Molecular Weight: 794.07 g/mol
• Exact Mass: 793.39
• IUPAC Name: (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C3\N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(C#Cc3ccc(/C=C(/C#N)C(=O)O)s3)ccc21
• InChI: InChI=1S/C50H55N3O4S/c1-7-9-10-11-12-13-14-15-16-19-28-53-43-27-23-34(22-24-36-25-26-37(58-36)30-35(33-51)48(56)57)29-41(43)50(5,6)45(53)32-39-46(54)38(47(39)55)31-44-49(3,4)40-20-17-18-21-42(40)52(44)8-2/h17-18,20-21,23,25-27,29-32H,7-16,19,28H2,1-6H3,(H-,54,55,56,57)/b35-30-
• InChIKey: PASHATGBZHYKNR-GXVXDJONSA-N
• XLogP: 10.26
• TPSA: 107.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.07
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 177392875) is (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C3\N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(C#Cc3ccc(/C=C(/C#N)C(=O)O)s3)ccc21.

What is the InChIKey of (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is PASHATGBZHYKNR-GXVXDJONSA-N. The full InChI is InChI=1S/C50H55N3O4S/c1-7-9-10-11-12-13-14-15-16-19-28-53-43-27-23-34(22-24-36-25-26-37(58-36)30-35(33-51)48(56)57)29-41(43)50(5,6)45(53)32-39-46(54)38(47(39)55)31-44-49(3,4)40-20-17-18-21-42(40)52(44)8-2/h17-18,20-21,23,25-27,29-32H,7-16,19,28H2,1-6H3,(H-,54,55,56,57)/b35-30-.

What are the key properties of (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

(4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 794.07 g/mol, XLogP of 10.26, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 177392875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).