(2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole

C58H77N2+ — CID 162702956

IUPAC(2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(/C=C/C=C3/N(CC)c5ccc(C)cc5C3(C)C)=[N+]4CC)cc21
InChIInChI=1S/C58H77N2/c1-11-15-17-19-21-23-36-58(37-24-22-20-18-16-12-2)48-38-42(5)28-32-46(48)47-33-30-44(40-49(47)58)45-31-35-53-51(41-45)57(9,10)55(60(53)14-4)27-25-26-54-56(7,8)50-39-43(6)29-34-52(50)59(54)13-3/h25-35,38-41H,11-24,36-37H2,1-10H3/q+1
InChIKeyYHUJKPWOQHLXSF-UHFFFAOYSA-N
MW802.27 g/mol
LogP16.39
Rot. Bonds19

About (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole

(2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole (PubChem CID 162702956) has the molecular formula C58H77N2+ and a molecular weight of 802.27 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole
PubChem CID162702956
Molecular FormulaC58H77N2+
Molecular Weight802.27 g/mol
Exact Mass801.61
IUPAC Name(2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(/C=C/C=C3/N(CC)c5ccc(C)cc5C3(C)C)=[N+]4CC)cc21
InChIInChI=1S/C58H77N2/c1-11-15-17-19-21-23-36-58(37-24-22-20-18-16-12-2)48-38-42(5)28-32-46(48)47-33-30-44(40-49(47)58)45-31-35-53-51(41-45)57(9,10)55(60(53)14-4)27-25-26-54-56(7,8)50-39-43(6)29-34-52(50)59(54)13-3/h25-35,38-41H,11-24,36-37H2,1-10H3/q+1
InChIKeyYHUJKPWOQHLXSF-UHFFFAOYSA-N
XLogP16.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.27
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benzo[e]indol-2-ylidene)-propenyl]-1,1-dimethyl-1H-benzo[e]indolium iodide
CID 66572093
1H-Benz[e]indolium, 2-[7-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)-1,3,5-heptatrien-1-yl]-1,1,3-trimethyl-, perchlorate (1:1)
CID 168086
(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide
CID 70686225
(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide
CID 118731732
3-Ethyl-2-(5-(3-ethyl-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium iodide
CID 118731748
3H-Indolium, 1-heptyl-2-(3-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-3,3-dimethyl-, (T-4)-butyltriphenylborate(1-) (1:1)
CID 14344695
3H-Indolium, 1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-, (T-4)-butyltriphenylborate(1-) (1:1)
CID 44151166
1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine
CID 107745
1,1,3-trimethyl-2-((1E,3E,5E)-5-(1,1,3-trimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide
CID 16213202
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
CID 66572090
3-[(2E)-2-[(2Z,4E)-3-chloro-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide
CID 72945126
3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide
CID 72945128

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole?
The IUPAC name of (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole (CID 162702956) is (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole.
What is the SMILES notation for (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole?
The canonical SMILES for (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(/C=C/C=C3/N(CC)c5ccc(C)cc5C3(C)C)=[N+]4CC)cc21.
What is the InChIKey of (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole?
The InChIKey is YHUJKPWOQHLXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77N2/c1-11-15-17-19-21-23-36-58(37-24-22-20-18-16-12-2)48-38-42(5)28-32-46(48)47-33-30-44(40-49(47)58)45-31-35-53-51(41-45)57(9,10)55(60(53)14-4)27-25-26-54-56(7,8)50-39-43(6)29-34-52(50)59(54)13-3/h25-35,38-41H,11-24,36-37H2,1-10H3/q+1.
What are the key properties of (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole?
(2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole has a molecular weight of 802.27 g/mol, XLogP of 16.39, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(E)-3-[1-ethyl-3,3-dimethyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindole is sourced from PubChem (CID 162702956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).