(E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine

C121H55F16N21O2 — CID 172924059

IUPAC(E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine
SMILES[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C#N)cc4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(F)c(C(F)(F)F)c4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(Oc4cc(F)c(F)c(F)c4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(Oc4ccc(C(F)(F)F)cc4)ccc3nc21
InChIInChI=1S/C30H14F6N4.C23H10F4N4.C23H11F3N4O.C23H11N5.C22H9F3N4O/c1-37-40-27-21-5-3-2-4-20(21)26-28(27)39-25-15-23(17-8-12-19(13-9-17)30(34,35)36)22(14-24(25)38-26)16-6-10-18(11-7-16)29(31,32)33;1-28-31-21-15-5-3-2-4-14(15)20-22(21)29-18-9-7-13(11-19(18)30-20)12-6-8-17(24)16(10-12)23(25,26)27;1-27-30-21-17-5-3-2-4-16(17)20-22(21)28-18-11-10-15(12-19(18)29-20)31-14-8-6-13(7-9-14)23(24,25)26;1-25-28-22-18-5-3-2-4-17(18)21-23(22)26-19-11-10-16(12-20(19)27-21)15-8-6-14(13-24)7-9-15;1-26-29-21-14-5-3-2-4-13(14)20-22(21)27-17-7-6-11(10-18(17)28-20)30-12-8-15(23)19(25)16(24)9-12/h2-15H;2-11H;2-12H;2-12H;2-10H/b40-27+;31-21+;30-21+;28-22+;29-21+
InChIKeyXQFPOLVCJMBJFJ-QJGDOFIMSA-N
MW2138.88 g/mol
LogP31.17
Rot. Bonds8

About (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine

(E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine (PubChem CID 172924059) has the molecular formula C121H55F16N21O2 and a molecular weight of 2138.88 g/mol. Its IUPAC name is (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine.

Molecular Properties

Compound Name(E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine
PubChem CID172924059
Molecular FormulaC121H55F16N21O2
Molecular Weight2138.88 g/mol
Exact Mass2137.46
IUPAC Name(E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine
SMILES[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C#N)cc4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(F)c(C(F)(F)F)c4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(Oc4cc(F)c(F)c(F)c4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(Oc4ccc(C(F)(F)F)cc4)ccc3nc21
InChIInChI=1S/C30H14F6N4.C23H10F4N4.C23H11F3N4O.C23H11N5.C22H9F3N4O/c1-37-40-27-21-5-3-2-4-20(21)26-28(27)39-25-15-23(17-8-12-19(13-9-17)30(34,35)36)22(14-24(25)38-26)16-6-10-18(11-7-16)29(31,32)33;1-28-31-21-15-5-3-2-4-14(15)20-22(21)29-18-9-7-13(11-19(18)30-20)12-6-8-17(24)16(10-12)23(25,26)27;1-27-30-21-17-5-3-2-4-16(17)20-22(21)28-18-11-10-15(12-19(18)29-20)31-14-8-6-13(7-9-14)23(24,25)26;1-25-28-22-18-5-3-2-4-17(18)21-23(22)26-19-11-10-16(12-20(19)27-21)15-8-6-14(13-24)7-9-15;1-26-29-21-14-5-3-2-4-13(14)20-22(21)27-17-7-6-11(10-18(17)28-20)30-12-8-15(23)19(25)16(24)9-12/h2-15H;2-11H;2-12H;2-12H;2-10H/b40-27+;31-21+;30-21+;28-22+;29-21+
InChIKeyXQFPOLVCJMBJFJ-QJGDOFIMSA-N
XLogP31.17
TPSA254.75 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002138.88
LogP ≤ 531.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine with MolForge

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Related Compounds

CID 157081225
CID 157081225
[4-[7-[3-(4-Acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate;2,3-diphenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline;2,3-diphenyl-6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline;2,3-diphenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(2-fluorophenyl)-2-phenylquinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(3-fluorophenyl)-2-phenylquinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(4-fluorophenyl)-2-phenylquinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(4-isocyanophenyl)-2-phenylquinoxaline;3-[7-(2,3-diphenylquinoxalin-6-yl)-3-phenylquinoxalin-2-yl]benzonitrile
CID 157458976
[4-[7-[3-(4-Acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate;2,3-diphenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline;2,3-diphenyl-6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline;2,3-diphenyl-6-[2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(2-fluorophenyl)-2-phenylquinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(3-fluorophenyl)-2-phenylquinoxaline;6-(2,3-diphenylquinoxalin-6-yl)-3-(4-fluorophenyl)-2-phenylquinoxaline;3-[7-(2,3-diphenylquinoxalin-6-yl)-3-phenylquinoxalin-2-yl]benzonitrile
CID 161052371
CID 172961290
CID 172961290
CID 172985191
CID 172985191

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine?
The IUPAC name of (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine (CID 172924059) is (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine.
What is the SMILES notation for (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine?
The canonical SMILES for (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine is [C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C#N)cc4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(F)c(C(F)(F)F)c4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(Oc4cc(F)c(F)c(F)c4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(Oc4ccc(C(F)(F)F)cc4)ccc3nc21.
What is the InChIKey of (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine?
The InChIKey is XQFPOLVCJMBJFJ-QJGDOFIMSA-N. The full InChI is InChI=1S/C30H14F6N4.C23H10F4N4.C23H11F3N4O.C23H11N5.C22H9F3N4O/c1-37-40-27-21-5-3-2-4-20(21)26-28(27)39-25-15-23(17-8-12-19(13-9-17)30(34,35)36)22(14-24(25)38-26)16-6-10-18(11-7-16)29(31,32)33;1-28-31-21-15-5-3-2-4-14(15)20-22(21)29-18-9-7-13(11-19(18)30-20)12-6-8-17(24)16(10-12)23(25,26)27;1-27-30-21-17-5-3-2-4-16(17)20-22(21)28-18-11-10-15(12-19(18)29-20)31-14-8-6-13(7-9-14)23(24,25)26;1-25-28-22-18-5-3-2-4-17(18)21-23(22)26-19-11-10-16(12-20(19)27-21)15-8-6-14(13-24)7-9-15;1-26-29-21-14-5-3-2-4-13(14)20-22(21)27-17-7-6-11(10-18(17)28-20)30-12-8-15(23)19(25)16(24)9-12/h2-15H;2-11H;2-12H;2-12H;2-10H/b40-27+;31-21+;30-21+;28-22+;29-21+.
What are the key properties of (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine?
(E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine has a molecular weight of 2138.88 g/mol, XLogP of 31.17, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;4-[(11E)-11-isocyanoiminoindeno[2,1-b]quinoxalin-7-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-7-(3,4,5-trifluorophenoxy)indeno[1,2-b]quinoxalin-11-imine is sourced from PubChem (CID 172924059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).