2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole

C142H148ClFIN6+3 — CID 158682105

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole (PubChem CID 158682105) has the molecular formula C142H148ClFIN6+3 and a molecular weight of 2120.14 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole
• PubChem CID: 158682105
• Molecular Formula: C142H148ClFIN6+3
• Molecular Weight: 2120.14 g/mol
• Exact Mass: 2118.05
• IUPAC Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole
• SMILES: CCCN1/C(=C/C=C2/C(Cl)=C(/C=C/C3=[N+](CCC)c4c(ccc5ccccc45)C34CCCCC4)c3ccccc32)C2(CCCCC2)c2ccc3ccccc3c21.CCCN1/C(=C/C=C2/C(F)=C(/C=C/C3=[N+](CCC)c4ccccc4C3(C)CC)c3ccccc32)C(C)(CC)c2ccccc21.CCC[N+]1=C(/C=C/C2=C(I)/C(=C/C=C3/N(CC)c4ccc5ccccc5c4C3(C)CC)c3ccccc32)C(C)(CC)c2c1ccc1ccccc21
• InChI: InChI=1S/C53H54ClN2.C48H48IN2.C41H46FN2/c1-3-35-55-47(52(31-13-5-14-32-52)45-27-23-37-17-7-9-19-39(37)50(45)55)29-25-43-41-21-11-12-22-42(41)44(49(43)54)26-30-48-53(33-15-6-16-34-53)46-28-24-38-18-8-10-20-40(38)51(46)56(48)36-4-2;1-7-31-51-41-28-24-33-18-12-14-20-35(33)45(41)48(6,9-3)43(51)30-26-39-37-22-16-15-21-36(37)38(46(39)49)25-29-42-47(5,8-2)44-34-19-13-11-17-32(34)23-27-40(44)50(42)10-4;1-7-27-43-35-21-15-13-19-33(35)40(5,9-3)37(43)25-23-31-29-17-11-12-18-30(29)32(39(31)42)24-26-38-41(6,10-4)34-20-14-16-22-36(34)44(38)28-8-2/h7-12,17-30H,3-6,13-16,31-36H2,1-2H3;11-30H,7-10,31H2,1-6H3;11-26H,7-10,27-28H2,1-6H3/q3*+1
• InChIKey: IFGMKPIUHZSGQK-UHFFFAOYSA-N
• XLogP: 38.06
• TPSA: 18.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2120.14
LogP ≤ 5	38.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole (CID 158682105) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole is CCCN1/C(=C/C=C2/C(Cl)=C(/C=C/C3=[N+](CCC)c4c(ccc5ccccc45)C34CCCCC4)c3ccccc32)C2(CCCCC2)c2ccc3ccccc3c21.CCCN1/C(=C/C=C2/C(F)=C(/C=C/C3=[N+](CCC)c4ccccc4C3(C)CC)c3ccccc32)C(C)(CC)c2ccccc21.CCC[N+]1=C(/C=C/C2=C(I)/C(=C/C=C3/N(CC)c4ccc5ccccc5c4C3(C)CC)c3ccccc32)C(C)(CC)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

The InChIKey is IFGMKPIUHZSGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54ClN2.C48H48IN2.C41H46FN2/c1-3-35-55-47(52(31-13-5-14-32-52)45-27-23-37-17-7-9-19-39(37)50(45)55)29-25-43-41-21-11-12-22-42(41)44(49(43)54)26-30-48-53(33-15-6-16-34-53)46-28-24-38-18-8-10-20-40(38)51(46)56(48)36-4-2;1-7-31-51-41-28-24-33-18-12-14-20-35(33)45(41)48(6,9-3)43(51)30-26-39-37-22-16-15-21-36(37)38(46(39)49)25-29-42-47(5,8-2)44-34-19-13-11-17-32(34)23-27-40(44)50(42)10-4;1-7-27-43-35-21-15-13-19-33(35)40(5,9-3)37(43)25-23-31-29-17-11-12-18-30(29)32(39(31)42)24-26-38-41(6,10-4)34-20-14-16-22-36(34)44(38)28-8-2/h7-12,17-30H,3-6,13-16,31-36H2,1-2H3;11-30H,7-10,31H2,1-6H3;11-26H,7-10,27-28H2,1-6H3/q3*+1.

What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole?

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole has a molecular weight of 2120.14 g/mol, XLogP of 38.06, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-propylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)ethylidene]inden-1-yl]ethenyl]-1-propylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane];(2E)-1,3-diethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-1-methyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-iodoinden-1-ylidene]ethylidene]-1-methylbenzo[e]indole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-3-methyl-1-propylindol-1-ium-2-yl)ethenyl]-2-fluoroinden-1-ylidene]ethylidene]-3-methyl-1-propylindole is sourced from PubChem (CID 158682105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).