2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid

C72H65N2O4+ — CID 89433116

IUPAC2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)=C2O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C72H64N2O4/c1-4-5-6-7-8-21-46-73-67-45-37-58(71(77)78)49-66(67)72(2,3)68(73)50-65-69(75)62(70(65)76)44-36-51-30-38-59(39-31-51)74(60-40-32-52(33-41-60)47-63(54-22-13-9-14-23-54)55-24-15-10-16-25-55)61-42-34-53(35-43-61)48-64(56-26-17-11-18-27-56)57-28-19-12-20-29-57/h9-20,22-45,47-50H,4-8,21,46H2,1-3H3,(H-,75,76,77,78)/p+1
InChIKeyVIZFOAPGSOTBRH-UHFFFAOYSA-O
MW1022.32 g/mol
LogP17.80
Rot. Bonds20

About 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid

2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid (PubChem CID 89433116) has the molecular formula C72H65N2O4+ and a molecular weight of 1022.32 g/mol. Its IUPAC name is 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
PubChem CID89433116
Molecular FormulaC72H65N2O4+
Molecular Weight1022.32 g/mol
Exact Mass1021.49
IUPAC Name2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)=C2O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C72H64N2O4/c1-4-5-6-7-8-21-46-73-67-45-37-58(71(77)78)49-66(67)72(2,3)68(73)50-65-69(75)62(70(65)76)44-36-51-30-38-59(39-31-51)74(60-40-32-52(33-41-60)47-63(54-22-13-9-14-23-54)55-24-15-10-16-25-55)61-42-34-53(35-43-61)48-64(56-26-17-11-18-27-56)57-28-19-12-20-29-57/h9-20,22-45,47-50H,4-8,21,46H2,1-3H3,(H-,75,76,77,78)/p+1
InChIKeyVIZFOAPGSOTBRH-UHFFFAOYSA-O
XLogP17.80
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.32
LogP ≤ 517.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 123476435
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 102507856
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
2-[(E)-[3-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177456067
4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 102231933
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892
sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate
CID 59595263
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 122209465

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid (CID 89433116) is 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid is CCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)=C2O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The InChIKey is VIZFOAPGSOTBRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H64N2O4/c1-4-5-6-7-8-21-46-73-67-45-37-58(71(77)78)49-66(67)72(2,3)68(73)50-65-69(75)62(70(65)76)44-36-51-30-38-59(39-31-51)74(60-40-32-52(33-41-60)47-63(54-22-13-9-14-23-54)55-24-15-10-16-25-55)61-42-34-53(35-43-61)48-64(56-26-17-11-18-27-56)57-28-19-12-20-29-57/h9-20,22-45,47-50H,4-8,21,46H2,1-3H3,(H-,75,76,77,78)/p+1.
What are the key properties of 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid has a molecular weight of 1022.32 g/mol, XLogP of 17.80, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 89433116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).