[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

C51H52N2OS+2 — CID 59821715

IUPAC[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
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C51H52N2OS/c1-7-52-45-25-17-15-23-43(45)50(3,4)47(52)35-29-37-27-28-38(30-36-48-51(5,6)44-24-16-18-26-46(44)53(48)8-2)49(37)54-39-31-33-42(34-32-39)55(40-19-11-9-12-20-40)41-21-13-10-14-22-41/h9-26,29-36H,7-8,27-28H2,1-6H3/q+2
InChIKeyXCXOSPVNIVOTFG-UHFFFAOYSA-N
MW741.06 g/mol
LogP12.49
Rot. Bonds10

About [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

[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 (PubChem CID 59821715) has the molecular formula C51H52N2OS+2 and a molecular weight of 741.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59821715
Molecular FormulaC51H52N2OS+2
Molecular Weight741.06 g/mol
Exact Mass740.38
IUPAC Name[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
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C51H52N2OS/c1-7-52-45-25-17-15-23-43(45)50(3,4)47(52)35-29-37-27-28-38(30-36-48-51(5,6)44-24-16-18-26-46(44)53(48)8-2)49(37)54-39-31-33-42(34-32-39)55(40-19-11-9-12-20-40)41-21-13-10-14-22-41/h9-26,29-36H,7-8,27-28H2,1-6H3/q+2
InChIKeyXCXOSPVNIVOTFG-UHFFFAOYSA-N
XLogP12.49
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.06
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-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)-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
(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
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
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
(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
phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 174001328
4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
CID 73295895

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of [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?
The InChIKey is XCXOSPVNIVOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N2OS/c1-7-52-45-25-17-15-23-43(45)50(3,4)47(52)35-29-37-27-28-38(30-36-48-51(5,6)44-24-16-18-26-46(44)53(48)8-2)49(37)54-39-31-33-42(34-32-39)55(40-19-11-9-12-20-40)41-21-13-10-14-22-41/h9-26,29-36H,7-8,27-28H2,1-6H3/q+2.
What are the key properties of [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?
[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 has a molecular weight of 741.06 g/mol, XLogP of 12.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59821715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).