(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole

C48H53IN2O2 — CID 59821733

IUPAC(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2Oc2ccc([I-]c3ccc(OC)cc3)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C48H53IN2O2/c1-10-50-42-26-12-32(3)30-40(42)47(5,6)44(50)28-16-34-14-15-35(17-29-45-48(7,8)41-31-33(4)13-27-43(41)51(45)11-2)46(34)53-39-24-20-37(21-25-39)49-36-18-22-38(52-9)23-19-36/h12-13,16-31H,10-11,14-15H2,1-9H3
InChIKeyVVAXVTUOBQJAOP-UHFFFAOYSA-N
MW816.87 g/mol
LogP8.15
Rot. Bonds10

About (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole

(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole (PubChem CID 59821733) has the molecular formula C48H53IN2O2 and a molecular weight of 816.87 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
PubChem CID59821733
Molecular FormulaC48H53IN2O2
Molecular Weight816.87 g/mol
Exact Mass816.32
IUPAC Name(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2Oc2ccc([I-]c3ccc(OC)cc3)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C48H53IN2O2/c1-10-50-42-26-12-32(3)30-40(42)47(5,6)44(50)28-16-34-14-15-35(17-29-45-48(7,8)41-31-33(4)13-27-43(41)51(45)11-2)46(34)53-39-24-20-37(21-25-39)49-36-18-22-38(52-9)23-19-36/h12-13,16-31H,10-11,14-15H2,1-9H3
InChIKeyVVAXVTUOBQJAOP-UHFFFAOYSA-N
XLogP8.15
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.87
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole with MolForge

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Related Compounds

[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol
CID 123241394
(2E)-2-[(2E)-2-[2-[4-(4-butoxyphenyl)iodanuidylphenoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 59821727
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
CID 129092235
[4-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxyphenyl]-diphenylsulfanium
CID 59821715
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 59821694
(2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole
CID 144836989
2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid
CID 159901623
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium
CID 173381518
(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole
CID 159217190
2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate
CID 58070794
3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium
CID 173381519

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?
The IUPAC name of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole (CID 59821733) is (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole.
What is the SMILES notation for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?
The canonical SMILES for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2Oc2ccc([I-]c3ccc(OC)cc3)cc2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?
The InChIKey is VVAXVTUOBQJAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53IN2O2/c1-10-50-42-26-12-32(3)30-40(42)47(5,6)44(50)28-16-34-14-15-35(17-29-45-48(7,8)41-31-33(4)13-27-43(41)51(45)11-2)46(34)53-39-24-20-37(21-25-39)49-36-18-22-38(52-9)23-19-36/h12-13,16-31H,10-11,14-15H2,1-9H3.
What are the key properties of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole has a molecular weight of 816.87 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole is sourced from PubChem (CID 59821733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).