1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium

C108H152N2S7+2 — CID 149053238

IUPAC1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium
SMILESCCCCCCCCc1cc(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)sc1-c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3ccc(-c4sc(-c5sc(-c6sc(/C=C/C7=[N+](CCCC)c8ccccc8C7(C)C)cc6CCCCCCCC)cc5CCCCCCCC)cc4CCCCCCCC)s3)s2)s1
InChIInChI=1S/C108H152N2S7/c1-13-21-29-35-41-47-57-81-75-87(67-71-99-107(9,10)89-63-53-55-65-91(89)109(99)73-27-19-7)111-103(81)95-79-85(61-51-45-39-33-25-17-5)105(116-95)97-77-83(59-49-43-37-31-23-15-3)101(114-97)93-69-70-94(113-93)102-84(60-50-44-38-32-24-16-4)78-98(115-102)106-86(62-52-46-40-34-26-18-6)80-96(117-106)104-82(58-48-42-36-30-22-14-2)76-88(112-104)68-72-100-108(11,12)90-64-54-56-66-92(90)110(100)74-28-20-8/h53-56,63-72,75-80H,13-52,57-62,73-74H2,1-12H3/q+2/b71-67+,72-68+
InChIKeyIEFPOEWNQILAOE-FHWUUOOYSA-N
MW1702.89 g/mol
LogP37.32
Rot. Bonds58

About 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium

1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium (PubChem CID 149053238) has the molecular formula C108H152N2S7+2 and a molecular weight of 1702.89 g/mol. Its IUPAC name is 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium.

Molecular Properties

Compound Name1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium
PubChem CID149053238
Molecular FormulaC108H152N2S7+2
Molecular Weight1702.89 g/mol
Exact Mass1701.00
IUPAC Name1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium
SMILESCCCCCCCCc1cc(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)sc1-c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3ccc(-c4sc(-c5sc(-c6sc(/C=C/C7=[N+](CCCC)c8ccccc8C7(C)C)cc6CCCCCCCC)cc5CCCCCCCC)cc4CCCCCCCC)s3)s2)s1
InChIInChI=1S/C108H152N2S7/c1-13-21-29-35-41-47-57-81-75-87(67-71-99-107(9,10)89-63-53-55-65-91(89)109(99)73-27-19-7)111-103(81)95-79-85(61-51-45-39-33-25-17-5)105(116-95)97-77-83(59-49-43-37-31-23-15-3)101(114-97)93-69-70-94(113-93)102-84(60-50-44-38-32-24-16-4)78-98(115-102)106-86(62-52-46-40-34-26-18-6)80-96(117-106)104-82(58-48-42-36-30-22-14-2)76-88(112-104)68-72-100-108(11,12)90-64-54-56-66-92(90)110(100)74-28-20-8/h53-56,63-72,75-80H,13-52,57-62,73-74H2,1-12H3/q+2/b71-67+,72-68+
InChIKeyIEFPOEWNQILAOE-FHWUUOOYSA-N
XLogP37.32
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001702.89
LogP ≤ 537.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90162980
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium?
The IUPAC name of 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium (CID 149053238) is 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium.
What is the SMILES notation for 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium?
The canonical SMILES for 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium is CCCCCCCCc1cc(/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)sc1-c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3ccc(-c4sc(-c5sc(-c6sc(/C=C/C7=[N+](CCCC)c8ccccc8C7(C)C)cc6CCCCCCCC)cc5CCCCCCCC)cc4CCCCCCCC)s3)s2)s1.
What is the InChIKey of 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium?
The InChIKey is IEFPOEWNQILAOE-FHWUUOOYSA-N. The full InChI is InChI=1S/C108H152N2S7/c1-13-21-29-35-41-47-57-81-75-87(67-71-99-107(9,10)89-63-53-55-65-91(89)109(99)73-27-19-7)111-103(81)95-79-85(61-51-45-39-33-25-17-5)105(116-95)97-77-83(59-49-43-37-31-23-15-3)101(114-97)93-69-70-94(113-93)102-84(60-50-44-38-32-24-16-4)78-98(115-102)106-86(62-52-46-40-34-26-18-6)80-96(117-106)104-82(58-48-42-36-30-22-14-2)76-88(112-104)68-72-100-108(11,12)90-64-54-56-66-92(90)110(100)74-28-20-8/h53-56,63-72,75-80H,13-52,57-62,73-74H2,1-12H3/q+2/b71-67+,72-68+.
What are the key properties of 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium?
1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium has a molecular weight of 1702.89 g/mol, XLogP of 37.32, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(E)-2-[5-[5-[5-[5-[5-[5-[5-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 149053238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).