(2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile

C109H46F10N22 — CID 158331633

IUPAC(2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3ccc(C#N)cc3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3ccc(F)cc3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3nc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2ncc(-c3ccc(C#N)cc3)nc21
InChIInChI=1S/C25H11F3N4.C22H8F6N4.2C21H9N5.C20H9FN4/c1-30-21(13-29)22-17-4-2-3-5-18(17)23-24(22)31-19-11-8-15(12-20(19)32-23)14-6-9-16(10-7-14)25(26,27)28;1-30-16(9-29)18-14-4-2-3-5-15(14)19-20(18)31-10-17(32-19)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28;1-24-17(11-23)19-15-4-2-3-5-16(15)20-21(19)25-12-18(26-20)14-8-6-13(10-22)7-9-14;1-24-17(11-23)19-15-4-2-3-5-16(15)20-21(19)26-18(12-25-20)14-8-6-13(10-22)7-9-14;1-23-16(10-22)18-14-4-2-3-5-15(14)19-20(18)24-11-17(25-19)12-6-8-13(21)9-7-12/h2-12H;2-8,10H;2*2-9,12H;2-9,11H/b22-21+;18-16+;2*19-17+;18-16+
InChIKeyGQBXEEOODHCTPB-MYOCBBIQSA-N
MW1853.70 g/mol
LogP25.72
Rot. Bonds5

About (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile

(2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile (PubChem CID 158331633) has the molecular formula C109H46F10N22 and a molecular weight of 1853.70 g/mol. Its IUPAC name is (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile
PubChem CID158331633
Molecular FormulaC109H46F10N22
Molecular Weight1853.70 g/mol
Exact Mass1852.41
IUPAC Name(2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3ccc(C#N)cc3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3ccc(F)cc3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3nc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2ncc(-c3ccc(C#N)cc3)nc21
InChIInChI=1S/C25H11F3N4.C22H8F6N4.2C21H9N5.C20H9FN4/c1-30-21(13-29)22-17-4-2-3-5-18(17)23-24(22)31-19-11-8-15(12-20(19)32-23)14-6-9-16(10-7-14)25(26,27)28;1-30-16(9-29)18-14-4-2-3-5-15(14)19-20(18)31-10-17(32-19)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28;1-24-17(11-23)19-15-4-2-3-5-16(15)20-21(19)25-12-18(26-20)14-8-6-13(10-22)7-9-14;1-24-17(11-23)19-15-4-2-3-5-16(15)20-21(19)26-18(12-25-20)14-8-6-13(10-22)7-9-14;1-23-16(10-22)18-14-4-2-3-5-15(14)19-20(18)24-11-17(25-19)12-6-8-13(21)9-7-12/h2-12H;2-8,10H;2*2-9,12H;2-9,11H/b22-21+;18-16+;2*19-17+;18-16+
InChIKeyGQBXEEOODHCTPB-MYOCBBIQSA-N
XLogP25.72
TPSA317.23 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001853.70
LogP ≤ 525.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile (CID 158331633) is (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3ccc(C#N)cc3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc(-c3ccc(F)cc3)cnc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3nc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2ncc(-c3ccc(C#N)cc3)nc21.
What is the InChIKey of (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile?
The InChIKey is GQBXEEOODHCTPB-MYOCBBIQSA-N. The full InChI is InChI=1S/C25H11F3N4.C22H8F6N4.2C21H9N5.C20H9FN4/c1-30-21(13-29)22-17-4-2-3-5-18(17)23-24(22)31-19-11-8-15(12-20(19)32-23)14-6-9-16(10-7-14)25(26,27)28;1-30-16(9-29)18-14-4-2-3-5-15(14)19-20(18)31-10-17(32-19)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28;1-24-17(11-23)19-15-4-2-3-5-16(15)20-21(19)25-12-18(26-20)14-8-6-13(10-22)7-9-14;1-24-17(11-23)19-15-4-2-3-5-16(15)20-21(19)26-18(12-25-20)14-8-6-13(10-22)7-9-14;1-23-16(10-22)18-14-4-2-3-5-15(14)19-20(18)24-11-17(25-19)12-6-8-13(21)9-7-12/h2-12H;2-8,10H;2*2-9,12H;2-9,11H/b22-21+;18-16+;2*19-17+;18-16+.
What are the key properties of (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile?
(2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile has a molecular weight of 1853.70 g/mol, XLogP of 25.72, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-[cyano(isocyano)methylidene]indeno[1,2-b]pyrazin-3-yl]benzonitrile;(2E)-2-[3-(4-fluorophenyl)indeno[1,2-b]pyrazin-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]acetonitrile is sourced from PubChem (CID 158331633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).