(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate

C44H16F30N2O2 — CID 162562756

IUPAC(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
SMILESCC1=[N+](c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)c2ccccc2/C1=C1\C([O-])=C(c2c(C)n(-c3c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)c3ccccc23)C1O
InChIInChI=1S/C44H16F30N2O2/c1-11-17(13-7-3-5-9-15(13)75(11)31-27(41(63,64)65)23(37(51,52)53)21(35(45,46)47)24(38(54,55)56)28(31)42(66,67)68)19-33(77)20(34(19)78)18-12(2)76(16-10-6-4-8-14(16)18)32-29(43(69,70)71)25(39(57,58)59)22(36(48,49)50)26(40(60,61)62)30(32)44(72,73)74/h3-10,33,77H,1-2H3
InChIKeyGESGJILWINGWKB-UHFFFAOYSA-N
MW1174.56 g/mol
LogP16.34
Rot. Bonds3

About (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate

(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate (PubChem CID 162562756) has the molecular formula C44H16F30N2O2 and a molecular weight of 1174.56 g/mol. Its IUPAC name is (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
PubChem CID162562756
Molecular FormulaC44H16F30N2O2
Molecular Weight1174.56 g/mol
Exact Mass1174.07
IUPAC Name(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
SMILESCC1=[N+](c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)c2ccccc2/C1=C1\C([O-])=C(c2c(C)n(-c3c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)c3ccccc23)C1O
InChIInChI=1S/C44H16F30N2O2/c1-11-17(13-7-3-5-9-15(13)75(11)31-27(41(63,64)65)23(37(51,52)53)21(35(45,46)47)24(38(54,55)56)28(31)42(66,67)68)19-33(77)20(34(19)78)18-12(2)76(16-10-6-4-8-14(16)18)32-29(43(69,70)71)25(39(57,58)59)22(36(48,49)50)26(40(60,61)62)30(32)44(72,73)74/h3-10,33,77H,1-2H3
InChIKeyGESGJILWINGWKB-UHFFFAOYSA-N
XLogP16.34
TPSA51.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.56
LogP ≤ 516.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate with MolForge

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Related Compounds

(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one
CID 162561102
9-[5-carbazol-9-yl-3-[3,5-di(carbazol-9-yl)-2,6-bis(trifluoromethyl)phenyl]-2,4-bis(trifluoromethyl)phenyl]carbazole
CID 170221633
(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
CID 140609800
4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 72747161
3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(3-methylcarbazol-9-yl)benzonitrile;9-[4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(3-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 161426820
9-[3,5-di(carbazol-9-yl)-2-(4-methylphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 135130807
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869
2,6-bis(2-carbazol-9-ylcarbazol-9-yl)-3-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386541
2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 139553755
9-[2-carbazol-9-yl-4-[4,5-di(carbazol-9-yl)-2-methylphenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 170274139
[2-(1,2-dimethylindol-3-yl)phenyl]methanol
CID 143270609
11-[2,3-difluoro-5-(5-methylindolo[3,2-b]carbazol-11-yl)-4,6-bis(trifluoromethyl)phenyl]-5-methylindolo[3,2-b]carbazole
CID 134169813

Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
The IUPAC name of (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate (CID 162562756) is (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate.
What is the SMILES notation for (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
The canonical SMILES for (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate is CC1=[N+](c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)c2ccccc2/C1=C1\C([O-])=C(c2c(C)n(-c3c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)c3ccccc23)C1O.
What is the InChIKey of (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
The InChIKey is GESGJILWINGWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16F30N2O2/c1-11-17(13-7-3-5-9-15(13)75(11)31-27(41(63,64)65)23(37(51,52)53)21(35(45,46)47)24(38(54,55)56)28(31)42(66,67)68)19-33(77)20(34(19)78)18-12(2)76(16-10-6-4-8-14(16)18)32-29(43(69,70)71)25(39(57,58)59)22(36(48,49)50)26(40(60,61)62)30(32)44(72,73)74/h3-10,33,77H,1-2H3.
What are the key properties of (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate has a molecular weight of 1174.56 g/mol, XLogP of 16.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate is sourced from PubChem (CID 162562756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).