2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C43H45F3N2O4S — CID 59600826

About 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 59600826) has the molecular formula C43H45F3N2O4S and a molecular weight of 742.90 g/mol. Its IUPAC name is 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 59600826
• Molecular Formula: C43H45F3N2O4S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.31
• IUPAC Name: 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3ccc(/C=C(/C(=O)O)C(F)(F)F)s3)ccc21
• InChI: InChI=1S/C43H45F3N2O4S/c1-7-9-10-13-21-48-34-18-16-26(35-19-17-27(53-35)23-32(40(51)52)43(44,45)46)22-31(34)42(5,6)37(48)25-29-38(49)28(39(29)50)24-36-41(3,4)30-14-11-12-15-33(30)47(36)20-8-2/h11-12,14-19,22-25H,7-10,13,20-21H2,1-6H3,(H-,49,50,51,52)/b32-23-
• InChIKey: QOESDAGOZMREIN-SJIPCVTESA-N
• XLogP: 9.62
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 59600826) is 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3ccc(/C=C(/C(=O)O)C(F)(F)F)s3)ccc21.

What is the InChIKey of 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The InChIKey is QOESDAGOZMREIN-SJIPCVTESA-N. The full InChI is InChI=1S/C43H45F3N2O4S/c1-7-9-10-13-21-48-34-18-16-26(35-19-17-27(53-35)23-32(40(51)52)43(44,45)46)22-31(34)42(5,6)37(48)25-29-38(49)28(39(29)50)24-36-41(3,4)30-14-11-12-15-33(30)47(36)20-8-2/h11-12,14-19,22-25H,7-10,13,20-21H2,1-6H3,(H-,49,50,51,52)/b32-23-.

What are the key properties of 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 742.90 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59600826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).