[4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium

C48H51F6N2S2+ — CID 169131162

IUPAC[4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)SC(C(C)(C)C)=C/C2=C\C=C1/CCCC(/C=C/c2cc(C(C)(C)C)sc3cc(=[N+](C)C)ccc2-3)=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C48H51F6N2S2/c1-45(2,3)42-24-31(38-20-18-36(55(7)8)27-40(38)57-42)16-14-29-12-11-13-30(44(29)33-22-34(47(49,50)51)26-35(23-33)48(52,53)54)15-17-32-25-43(46(4,5)6)58-41-28-37(56(9)10)19-21-39(32)41/h14-28H,11-13H2,1-10H3/q+1
InChIKeyWHJSVDDREXCVDA-UHFFFAOYSA-N
MW834.07 g/mol
LogP13.98
Rot. Bonds5

About [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium

[4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium (PubChem CID 169131162) has the molecular formula C48H51F6N2S2+ and a molecular weight of 834.07 g/mol. Its IUPAC name is [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium
PubChem CID169131162
Molecular FormulaC48H51F6N2S2+
Molecular Weight834.07 g/mol
Exact Mass833.34
IUPAC Name[4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)SC(C(C)(C)C)=C/C2=C\C=C1/CCCC(/C=C/c2cc(C(C)(C)C)sc3cc(=[N+](C)C)ccc2-3)=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C48H51F6N2S2/c1-45(2,3)42-24-31(38-20-18-36(55(7)8)27-40(38)57-42)16-14-29-12-11-13-30(44(29)33-22-34(47(49,50)51)26-35(23-33)48(52,53)54)15-17-32-25-43(46(4,5)6)58-41-28-37(56(9)10)19-21-39(32)41/h14-28H,11-13H2,1-10H3/q+1
InChIKeyWHJSVDDREXCVDA-UHFFFAOYSA-N
XLogP13.98
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.07
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium?
The IUPAC name of [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium (CID 169131162) is [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)SC(C(C)(C)C)=C/C2=C\C=C1/CCCC(/C=C/c2cc(C(C)(C)C)sc3cc(=[N+](C)C)ccc2-3)=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium?
The InChIKey is WHJSVDDREXCVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F6N2S2/c1-45(2,3)42-24-31(38-20-18-36(55(7)8)27-40(38)57-42)16-14-29-12-11-13-30(44(29)33-22-34(47(49,50)51)26-35(23-33)48(52,53)54)15-17-32-25-43(46(4,5)6)58-41-28-37(56(9)10)19-21-39(32)41/h14-28H,11-13H2,1-10H3/q+1.
What are the key properties of [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium?
[4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium has a molecular weight of 834.07 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[(2E)-2-[2-tert-butyl-7-(dimethylamino)thiochromen-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-2-tert-butylthiochromen-7-ylidene]-dimethylazanium is sourced from PubChem (CID 169131162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).