3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium

C59H62F3N2O2+ — CID 58160839

IUPAC3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
SMILESCc1ccc2c(c1)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C1(C)Cc1ccccc1)N2CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C59H62F3N2O2/c1-41(2)65-49-27-22-44(23-28-49)33-35-63-53-31-21-43(5)37-51(53)57(6,39-46-15-10-8-11-16-46)55(63)19-14-20-56-58(7,40-47-17-12-9-13-18-47)52-38-48(59(60,61)62)26-32-54(52)64(56)36-34-45-24-29-50(30-25-45)66-42(3)4/h8-32,37-38,41-42H,33-36,39-40H2,1-7H3/q+1
InChIKeyODGWLIDYATYGTR-UHFFFAOYSA-N
MW888.15 g/mol
LogP14.13
Rot. Bonds16

About 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium

3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium (PubChem CID 58160839) has the molecular formula C59H62F3N2O2+ and a molecular weight of 888.15 g/mol. Its IUPAC name is 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium.

Molecular Properties

Compound Name3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
PubChem CID58160839
Molecular FormulaC59H62F3N2O2+
Molecular Weight888.15 g/mol
Exact Mass887.48
IUPAC Name3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
SMILESCc1ccc2c(c1)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C1(C)Cc1ccccc1)N2CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C59H62F3N2O2/c1-41(2)65-49-27-22-44(23-28-49)33-35-63-53-31-21-43(5)37-51(53)57(6,39-46-15-10-8-11-16-46)55(63)19-14-20-56-58(7,40-47-17-12-9-13-18-47)52-38-48(59(60,61)62)26-32-54(52)64(56)36-34-45-24-29-50(30-25-45)66-42(3)4/h8-32,37-38,41-42H,33-36,39-40H2,1-7H3/q+1
InChIKeyODGWLIDYATYGTR-UHFFFAOYSA-N
XLogP14.13
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.15
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-diethylazanium
CID 57553633
CID 57879856
CID 57879856
CID 57879868
CID 57879868
CID 57879876
CID 57879876
3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium
CID 58160782
(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indole
CID 58160807
2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]
CID 58160837
(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole
CID 58825699
5-fluoro-2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium
CID 59266329
(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 59266334
2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium
CID 59266335
(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
CID 59266336

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium?
The IUPAC name of 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium (CID 58160839) is 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium.
What is the SMILES notation for 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium?
The canonical SMILES for 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium is Cc1ccc2c(c1)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C1(C)Cc1ccccc1)N2CCc1ccc(OC(C)C)cc1.
What is the InChIKey of 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium?
The InChIKey is ODGWLIDYATYGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62F3N2O2/c1-41(2)65-49-27-22-44(23-28-49)33-35-63-53-31-21-43(5)37-51(53)57(6,39-46-15-10-8-11-16-46)55(63)19-14-20-56-58(7,40-47-17-12-9-13-18-47)52-38-48(59(60,61)62)26-32-54(52)64(56)36-34-45-24-29-50(30-25-45)66-42(3)4/h8-32,37-38,41-42H,33-36,39-40H2,1-7H3/q+1.
What are the key properties of 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium?
3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium has a molecular weight of 888.15 g/mol, XLogP of 14.13, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium is sourced from PubChem (CID 58160839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).