2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

C46H50FN2+ — CID 59657108

About 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (PubChem CID 59657108) has the molecular formula C46H50FN2+ and a molecular weight of 649.92 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
• PubChem CID: 59657108
• Molecular Formula: C46H50FN2+
• Molecular Weight: 649.92 g/mol
• Exact Mass: 649.40
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
• SMILES: CCC[N+]1=C(/C=C/C2=C(F)/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)CC)CCC2)C2(CCCCC2)c2c1ccc1ccccc21
• InChI: InChI=1S/C46H50FN2/c1-5-31-49-39-26-22-33-16-9-11-20-37(33)43(39)46(29-12-7-13-30-46)41(49)28-24-35-18-14-17-34(44(35)47)23-27-40-45(3,6-2)42-36-19-10-8-15-32(36)21-25-38(42)48(40)4/h8-11,15-16,19-28H,5-7,12-14,17-18,29-31H2,1-4H3/q+1
• InChIKey: FNJSKKOKYSLRLT-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.92
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (CID 59657108) is 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is CCC[N+]1=C(/C=C/C2=C(F)/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)CC)CCC2)C2(CCCCC2)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The InChIKey is FNJSKKOKYSLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50FN2/c1-5-31-49-39-26-22-33-16-9-11-20-37(33)43(39)46(29-12-7-13-30-46)41(49)28-24-35-18-14-17-34(44(35)47)23-27-40-45(3,6-2)42-36-19-10-8-15-32(36)21-25-38(42)48(40)4/h8-11,15-16,19-28H,5-7,12-14,17-18,29-31H2,1-4H3/q+1.

What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] has a molecular weight of 649.92 g/mol, XLogP of 12.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is sourced from PubChem (CID 59657108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).