(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

C49H55IN2O2 — CID 59821727

IUPAC(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
SMILESCCCCOc1ccc([I-]c2ccc(OC3=C(/C=C/C4=[N+](CC)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C49H55IN2O2/c1-8-11-34-53-39-28-24-37(25-29-39)50-38-26-30-40(31-27-38)54-47-35(22-32-45-48(4,5)41-16-12-14-18-43(41)51(45)9-2)20-21-36(47)23-33-46-49(6,7)42-17-13-15-19-44(42)52(46)10-3/h12-19,22-33H,8-11,20-21,34H2,1-7H3
InChIKeyCCHYEYMXLXTVBH-UHFFFAOYSA-N
MW830.89 g/mol
LogP8.70
Rot. Bonds13

About (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

(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 (PubChem CID 59821727) has the molecular formula C49H55IN2O2 and a molecular weight of 830.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59821727
Molecular FormulaC49H55IN2O2
Molecular Weight830.89 g/mol
Exact Mass830.33
IUPAC Name(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
SMILESCCCCOc1ccc([I-]c2ccc(OC3=C(/C=C/C4=[N+](CC)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C49H55IN2O2/c1-8-11-34-53-39-28-24-37(25-29-39)50-38-26-30-40(31-27-38)54-47-35(22-32-45-48(4,5)41-16-12-14-18-43(41)51(45)9-2)20-21-36(47)23-33-46-49(6,7)42-17-13-15-19-44(42)52(46)10-3/h12-19,22-33H,8-11,20-21,34H2,1-7H3
InChIKeyCCHYEYMXLXTVBH-UHFFFAOYSA-N
XLogP8.70
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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)-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
(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
[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426
[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
butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
CID 177401337
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[2-[(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]sulfanylethyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-amine dichloride
CID 161112300
1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 174060146
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;dodecane-1-sulfonate
CID 157455771
(2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-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 176879935

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc([I-]c2ccc(OC3=C(/C=C/C4=[N+](CC)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is CCHYEYMXLXTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55IN2O2/c1-8-11-34-53-39-28-24-37(25-29-39)50-38-26-30-40(31-27-38)54-47-35(22-32-45-48(4,5)41-16-12-14-18-43(41)51(45)9-2)20-21-36(47)23-33-46-49(6,7)42-17-13-15-19-44(42)52(46)10-3/h12-19,22-33H,8-11,20-21,34H2,1-7H3.
What are the key properties of (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?
(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 has a molecular weight of 830.89 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59821727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).