[(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

C26H10F6N8 — CID 59408415

IUPAC[(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1\c2nc(-c3ccccc3)c(C(F)(F)F)nc2/C(=N/C#N)c2nc(-c3ccccc3)c(C(F)(F)F)nc21
InChIInChI=1S/C26H10F6N8/c1-34-40-22-20-19(38-23(25(27,28)29)16(37-20)14-10-6-3-7-11-14)17(35-12-33)18-21(22)39-24(26(30,31)32)15(36-18)13-8-4-2-5-9-13/h2-11H/b35-17+,40-22+
InChIKeyTVSGTLWJHXRDFV-ZNYXMCHYSA-N
MW548.41 g/mol
LogP5.94
Rot. Bonds2

About [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

[(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 59408415) has the molecular formula C26H10F6N8 and a molecular weight of 548.41 g/mol. Its IUPAC name is [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID59408415
Molecular FormulaC26H10F6N8
Molecular Weight548.41 g/mol
Exact Mass548.09
IUPAC Name[(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1\c2nc(-c3ccccc3)c(C(F)(F)F)nc2/C(=N/C#N)c2nc(-c3ccccc3)c(C(F)(F)F)nc21
InChIInChI=1S/C26H10F6N8/c1-34-40-22-20-19(38-23(25(27,28)29)16(37-20)14-10-6-3-7-11-14)17(35-12-33)18-21(22)39-24(26(30,31)32)15(36-18)13-8-4-2-5-9-13/h2-11H/b35-17+,40-22+
InChIKeyTVSGTLWJHXRDFV-ZNYXMCHYSA-N
XLogP5.94
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 59408415) is [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]/N=C1\c2nc(-c3ccccc3)c(C(F)(F)F)nc2/C(=N/C#N)c2nc(-c3ccccc3)c(C(F)(F)F)nc21.
What is the InChIKey of [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is TVSGTLWJHXRDFV-ZNYXMCHYSA-N. The full InChI is InChI=1S/C26H10F6N8/c1-34-40-22-20-19(38-23(25(27,28)29)16(37-20)14-10-6-3-7-11-14)17(35-12-33)18-21(22)39-24(26(30,31)32)15(36-18)13-8-4-2-5-9-13/h2-11H/b35-17+,40-22+.
What are the key properties of [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 548.41 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-isocyanoimino-3,8-diphenyl-2,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 59408415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).