(4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C36H34F6N2O6 — CID 139261501

IUPAC(4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCCC(F)(F)F)c4ccc(C(=O)O)cc4C3(C)C)=C2[O-])=[N+](CCCC(F)(F)F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H34F6N2O6/c1-33(2)23-15-19(31(47)48)7-9-25(23)43(13-5-11-35(37,38)39)27(33)17-21-29(45)22(30(21)46)18-28-34(3,4)24-16-20(32(49)50)8-10-26(24)44(28)14-6-12-36(40,41)42/h7-10,15-18H,5-6,11-14H2,1-4H3,(H2-,45,46,47,48,49,50)
InChIKeyBQEVUIFNNYECBC-UHFFFAOYSA-N
MW704.66 g/mol
LogP6.95
Rot. Bonds10

About (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261501) has the molecular formula C36H34F6N2O6 and a molecular weight of 704.66 g/mol. Its IUPAC name is (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
PubChem CID139261501
Molecular FormulaC36H34F6N2O6
Molecular Weight704.66 g/mol
Exact Mass704.23
IUPAC Name(4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCCC(F)(F)F)c4ccc(C(=O)O)cc4C3(C)C)=C2[O-])=[N+](CCCC(F)(F)F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H34F6N2O6/c1-33(2)23-15-19(31(47)48)7-9-25(23)43(13-5-11-35(37,38)39)27(33)17-21-29(45)22(30(21)46)18-28-34(3,4)24-16-20(32(49)50)8-10-26(24)44(28)14-6-12-36(40,41)42/h7-10,15-18H,5-6,11-14H2,1-4H3,(H2-,45,46,47,48,49,50)
InChIKeyBQEVUIFNNYECBC-UHFFFAOYSA-N
XLogP6.95
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 139261501) is (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCCC(F)(F)F)c4ccc(C(=O)O)cc4C3(C)C)=C2[O-])=[N+](CCCC(F)(F)F)c2ccc(C(=O)O)cc21.
What is the InChIKey of (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is BQEVUIFNNYECBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N2O6/c1-33(2)23-15-19(31(47)48)7-9-25(23)43(13-5-11-35(37,38)39)27(33)17-21-29(45)22(30(21)46)18-28-34(3,4)24-16-20(32(49)50)8-10-26(24)44(28)14-6-12-36(40,41)42/h7-10,15-18H,5-6,11-14H2,1-4H3,(H2-,45,46,47,48,49,50).
What are the key properties of (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 704.66 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(E)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).