(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate

C25H16F3NO2 — CID 15395548

IUPAC(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
SMILESC(=C1\c2ccccc2-[n+]2ccc3ccccc3c21)\c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H16N.C2HF3O2/c1-2-8-17(9-3-1)16-21-20-12-6-7-13-22(20)24-15-14-18-10-4-5-11-19(18)23(21)24;3-2(4,5)1(6)7/h1-16H;(H,6,7)/q+1;/p-1/b21-16+;
InChIKeyTZLNLKFGYXTMLD-JEBHESKQSA-M
MW419.40 g/mol
LogP4.32
Rot. Bonds1

About (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate

(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate (PubChem CID 15395548) has the molecular formula C25H16F3NO2 and a molecular weight of 419.40 g/mol. Its IUPAC name is (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
PubChem CID15395548
Molecular FormulaC25H16F3NO2
Molecular Weight419.40 g/mol
Exact Mass419.11
IUPAC Name(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
SMILESC(=C1\c2ccccc2-[n+]2ccc3ccccc3c21)\c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H16N.C2HF3O2/c1-2-8-17(9-3-1)16-21-20-12-6-7-13-22(20)24-15-14-18-10-4-5-11-19(18)23(21)24;3-2(4,5)1(6)7/h1-16H;(H,6,7)/q+1;/p-1/b21-16+;
InChIKeyTZLNLKFGYXTMLD-JEBHESKQSA-M
XLogP4.32
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate?
The IUPAC name of (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate (CID 15395548) is (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate?
The canonical SMILES for (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate is C(=C1\c2ccccc2-[n+]2ccc3ccccc3c21)\c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate?
The InChIKey is TZLNLKFGYXTMLD-JEBHESKQSA-M. The full InChI is InChI=1S/C23H16N.C2HF3O2/c1-2-8-17(9-3-1)16-21-20-12-6-7-13-22(20)24-15-14-18-10-4-5-11-19(18)23(21)24;3-2(4,5)1(6)7/h1-16H;(H,6,7)/q+1;/p-1/b21-16+;.
What are the key properties of (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate?
(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate has a molecular weight of 419.40 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 15395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).