[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

C40H12F16N8 — CID 88896250

IUPAC[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILESN#CN=C1c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc2C(=NC#N)c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C40H12F16N8/c41-15-1-5-19(23(9-15)37(45,46)47)27-28(20-6-2-16(42)10-24(20)38(48,49)50)62-34-32(60-14-58)36-35(31(59-13-57)33(34)61-27)63-29(21-7-3-17(43)11-25(21)39(51,52)53)30(64-36)22-8-4-18(44)12-26(22)40(54,55)56/h1-12H/b59-31-,60-32-
InChIKeyJRTVHPXQMGIYGJ-LRKUDWLYSA-N
MW908.56 g/mol
LogP11.52
Rot. Bonds4

About [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 88896250) has the molecular formula C40H12F16N8 and a molecular weight of 908.56 g/mol. Its IUPAC name is [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID88896250
Molecular FormulaC40H12F16N8
Molecular Weight908.56 g/mol
Exact Mass908.09
IUPAC Name[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILESN#CN=C1c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc2C(=NC#N)c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C40H12F16N8/c41-15-1-5-19(23(9-15)37(45,46)47)27-28(20-6-2-16(42)10-24(20)38(48,49)50)62-34-32(60-14-58)36-35(31(59-13-57)33(34)61-27)63-29(21-7-3-17(43)11-25(21)39(51,52)53)30(64-36)22-8-4-18(44)12-26(22)40(54,55)56/h1-12H/b59-31-,60-32-
InChIKeyJRTVHPXQMGIYGJ-LRKUDWLYSA-N
XLogP11.52
TPSA123.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.56
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 88896250) is [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is N#CN=C1c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc2C(=NC#N)c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc21.
What is the InChIKey of [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is JRTVHPXQMGIYGJ-LRKUDWLYSA-N. The full InChI is InChI=1S/C40H12F16N8/c41-15-1-5-19(23(9-15)37(45,46)47)27-28(20-6-2-16(42)10-24(20)38(48,49)50)62-34-32(60-14-58)36-35(31(59-13-57)33(34)61-27)63-29(21-7-3-17(43)11-25(21)39(51,52)53)30(64-36)22-8-4-18(44)12-26(22)40(54,55)56/h1-12H/b59-31-,60-32-.
What are the key properties of [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 908.56 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 88896250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).