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

C16F12N8 — CID 89048329

IUPAC[5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILESN#CN=C1c2nc(C(F)(F)F)c(C(F)(F)F)nc2C(=NC#N)c2nc(C(F)(F)F)c(C(F)(F)F)nc21
InChIInChI=1S/C16F12N8/c17-13(18,19)9-11(15(23,24)25)35-7-4(32-2-30)8-6(3(31-1-29)5(7)33-9)34-10(14(20,21)22)12(36-8)16(26,27)28/b31-3-,32-4+
InChIKeyPXXMCMSICXJKAR-NHMGKIMDSA-N
MW532.21 g/mol
LogP4.29
Rot. Bonds

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

[5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 89048329) has the molecular formula C16F12N8 and a molecular weight of 532.21 g/mol. Its IUPAC name is [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID89048329
Molecular FormulaC16F12N8
Molecular Weight532.21 g/mol
Exact Mass532.01
IUPAC Name[5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILESN#CN=C1c2nc(C(F)(F)F)c(C(F)(F)F)nc2C(=NC#N)c2nc(C(F)(F)F)c(C(F)(F)F)nc21
InChIInChI=1S/C16F12N8/c17-13(18,19)9-11(15(23,24)25)35-7-4(32-2-30)8-6(3(31-1-29)5(7)33-9)34-10(14(20,21)22)12(36-8)16(26,27)28/b31-3-,32-4+
InChIKeyPXXMCMSICXJKAR-NHMGKIMDSA-N
XLogP4.29
TPSA123.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.21
LogP ≤ 54.29
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(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 89048329) is [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is N#CN=C1c2nc(C(F)(F)F)c(C(F)(F)F)nc2C(=NC#N)c2nc(C(F)(F)F)c(C(F)(F)F)nc21.
What is the InChIKey of [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is PXXMCMSICXJKAR-NHMGKIMDSA-N. The full InChI is InChI=1S/C16F12N8/c17-13(18,19)9-11(15(23,24)25)35-7-4(32-2-30)8-6(3(31-1-29)5(7)33-9)34-10(14(20,21)22)12(36-8)16(26,27)28/b31-3-,32-4+.
What are the key properties of [5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 532.21 g/mol, XLogP of 4.29, 0 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(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 89048329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).