(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine

C104H48F12N22 — CID 172982903

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine
SMILES[C-]#[N+]/N=C1\c2ccccc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc(-c3ccc(C#N)cc3)cnc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2ncc(-c3ccc(C#N)cc3)nc21
InChIInChI=1S/2C23H11F3N4.C20H8F6N4.2C19H9N5/c1-27-30-21-17-5-3-2-4-16(17)20-22(21)28-18-11-8-14(12-19(18)29-20)13-6-9-15(10-7-13)23(24,25)26;1-27-30-21-17-5-3-2-4-16(17)20-22(21)29-19-12-14(8-11-18(19)28-20)13-6-9-15(10-7-13)23(24,25)26;1-27-30-17-14-5-3-2-4-13(14)16-18(17)28-9-15(29-16)10-6-11(19(21,22)23)8-12(7-10)20(24,25)26;1-21-24-18-15-5-3-2-4-14(15)17-19(18)22-11-16(23-17)13-8-6-12(10-20)7-9-13;1-21-24-18-15-5-3-2-4-14(15)17-19(18)23-16(11-22-17)13-8-6-12(10-20)7-9-13/h2*2-12H;2-9H;2*2-9,11H/b2*30-21+;30-17+;2*24-18+
InChIKeyMMHGODSOLGUJAW-BIMAMGAHSA-N
MW1833.66 g/mol
LogP25.10
Rot. Bonds5

About (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine

(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine (PubChem CID 172982903) has the molecular formula C104H48F12N22 and a molecular weight of 1833.66 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine
PubChem CID172982903
Molecular FormulaC104H48F12N22
Molecular Weight1833.66 g/mol
Exact Mass1832.42
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine
SMILES[C-]#[N+]/N=C1\c2ccccc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc(-c3ccc(C#N)cc3)cnc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2ncc(-c3ccc(C#N)cc3)nc21
InChIInChI=1S/2C23H11F3N4.C20H8F6N4.2C19H9N5/c1-27-30-21-17-5-3-2-4-16(17)20-22(21)28-18-11-8-14(12-19(18)29-20)13-6-9-15(10-7-13)23(24,25)26;1-27-30-21-17-5-3-2-4-16(17)20-22(21)29-19-12-14(8-11-18(19)28-20)13-6-9-15(10-7-13)23(24,25)26;1-27-30-17-14-5-3-2-4-13(14)16-18(17)28-9-15(29-16)10-6-11(19(21,22)23)8-12(7-10)20(24,25)26;1-21-24-18-15-5-3-2-4-14(15)17-19(18)22-11-16(23-17)13-8-6-12(10-20)7-9-13;1-21-24-18-15-5-3-2-4-14(15)17-19(18)23-16(11-22-17)13-8-6-12(10-20)7-9-13/h2*2-12H;2-9H;2*2-9,11H/b2*30-21+;30-17+;2*24-18+
InChIKeyMMHGODSOLGUJAW-BIMAMGAHSA-N
XLogP25.10
TPSA260.08 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.66
LogP ≤ 525.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine with MolForge

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Related Compounds

(E)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;(E)-2,3-bis(4-fluorophenyl)-N-isocyanoindeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-2,3-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-3-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine
CID 172943629
4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile
CID 72540011
(Z)-N-oxido-8-(trifluoromethyl)indeno[1,2-b]quinoxalin-11-imine
CID 155554480
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
CID 59408424
2,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806456
4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064009
(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58013021
2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile
CID 70667457
4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile
CID 166850024
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine (CID 172982903) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine is [C-]#[N+]/N=C1\c2ccccc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc(-c3ccc(C#N)cc3)cnc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3nc21.[C-]#[N+]/N=C1\c2ccccc2-c2ncc(-c3ccc(C#N)cc3)nc21.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine?
The InChIKey is MMHGODSOLGUJAW-BIMAMGAHSA-N. The full InChI is InChI=1S/2C23H11F3N4.C20H8F6N4.2C19H9N5/c1-27-30-21-17-5-3-2-4-16(17)20-22(21)28-18-11-8-14(12-19(18)29-20)13-6-9-15(10-7-13)23(24,25)26;1-27-30-21-17-5-3-2-4-16(17)20-22(21)29-19-12-14(8-11-18(19)28-20)13-6-9-15(10-7-13)23(24,25)26;1-27-30-17-14-5-3-2-4-13(14)16-18(17)28-9-15(29-16)10-6-11(19(21,22)23)8-12(7-10)20(24,25)26;1-21-24-18-15-5-3-2-4-14(15)17-19(18)22-11-16(23-17)13-8-6-12(10-20)7-9-13;1-21-24-18-15-5-3-2-4-14(15)17-19(18)23-16(11-22-17)13-8-6-12(10-20)7-9-13/h2*2-12H;2-9H;2*2-9,11H/b2*30-21+;30-17+;2*24-18+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine has a molecular weight of 1833.66 g/mol, XLogP of 25.10, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine is sourced from PubChem (CID 172982903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).