(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C41H34F4N2O2 — CID 140645188

IUPAC(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2/C(=O)C(/C=C3\N(Cc4ccccc4)c4ccc(C(F)(F)F)cc4C3(C)C)=C2[O-])=[N+](Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C41H34F4N2O2/c1-39(2)31-19-27(41(43,44)45)15-17-33(31)46(23-25-11-7-5-8-12-25)35(39)21-29-37(48)30(38(29)49)22-36-40(3,4)32-20-28(42)16-18-34(32)47(36)24-26-13-9-6-10-14-26/h5-22H,23-24H2,1-4H3
InChIKeyGKAGCWLYOHSVHM-UHFFFAOYSA-N
MW662.73 g/mol
LogP8.43
Rot. Bonds6

About (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 140645188) has the molecular formula C41H34F4N2O2 and a molecular weight of 662.73 g/mol. Its IUPAC name is (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID140645188
Molecular FormulaC41H34F4N2O2
Molecular Weight662.73 g/mol
Exact Mass662.26
IUPAC Name(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2/C(=O)C(/C=C3\N(Cc4ccccc4)c4ccc(C(F)(F)F)cc4C3(C)C)=C2[O-])=[N+](Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C41H34F4N2O2/c1-39(2)31-19-27(41(43,44)45)15-17-33(31)46(23-25-11-7-5-8-12-25)35(39)21-29-37(48)30(38(29)49)22-36-40(3,4)32-20-28(42)16-18-34(32)47(36)24-26-13-9-6-10-14-26/h5-22H,23-24H2,1-4H3
InChIKeyGKAGCWLYOHSVHM-UHFFFAOYSA-N
XLogP8.43
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 90243031
(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140609787
(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177455196
(4E)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177385345
1-[(4-carboxyphenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-carboxyphenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 177384292
4-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-3-oxo-2-[(Z)-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]methyl]cyclobuten-1-olate
CID 158942246
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
CID 88859364
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59600826
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 140645188) is (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CC1(C)C(/C=C2/C(=O)C(/C=C3\N(Cc4ccccc4)c4ccc(C(F)(F)F)cc4C3(C)C)=C2[O-])=[N+](Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is GKAGCWLYOHSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F4N2O2/c1-39(2)31-19-27(41(43,44)45)15-17-33(31)46(23-25-11-7-5-8-12-25)35(39)21-29-37(48)30(38(29)49)22-36-40(3,4)32-20-28(42)16-18-34(32)47(36)24-26-13-9-6-10-14-26/h5-22H,23-24H2,1-4H3.
What are the key properties of (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 662.73 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140645188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).