2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

C30H10F6N8 — CID 58918525

IUPAC2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c2nc(-c3ccccc3)c(C(F)(F)F)nc2c(=C(C#N)[N+]#[C-])c2nc(C(F)(F)F)c(-c3ccccc3)nc12
InChIInChI=1S/C30H10F6N8/c1-39-17(13-37)19-23-25(43-27(29(31,32)33)21(41-23)15-9-5-3-6-10-15)20(18(14-38)40-2)26-24(19)42-22(16-11-7-4-8-12-16)28(44-26)30(34,35)36/h3-12H/b19-17-,20-18+
InChIKeyXFRIQIUULMQLHH-YAFCTCPESA-N
MW596.45 g/mol
LogP6.05
Rot. Bonds2

About 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (PubChem CID 58918525) has the molecular formula C30H10F6N8 and a molecular weight of 596.45 g/mol. Its IUPAC name is 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
PubChem CID58918525
Molecular FormulaC30H10F6N8
Molecular Weight596.45 g/mol
Exact Mass596.09
IUPAC Name2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c2nc(-c3ccccc3)c(C(F)(F)F)nc2c(=C(C#N)[N+]#[C-])c2nc(C(F)(F)F)c(-c3ccccc3)nc12
InChIInChI=1S/C30H10F6N8/c1-39-17(13-37)19-23-25(43-27(29(31,32)33)21(41-23)15-9-5-3-6-10-15)20(18(14-38)40-2)26-24(19)42-22(16-11-7-4-8-12-16)28(44-26)30(34,35)36/h3-12H/b19-17-,20-18+
InChIKeyXFRIQIUULMQLHH-YAFCTCPESA-N
XLogP6.05
TPSA107.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (CID 58918525) is 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c2nc(-c3ccccc3)c(C(F)(F)F)nc2c(=C(C#N)[N+]#[C-])c2nc(C(F)(F)F)c(-c3ccccc3)nc12.
What is the InChIKey of 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The InChIKey is XFRIQIUULMQLHH-YAFCTCPESA-N. The full InChI is InChI=1S/C30H10F6N8/c1-39-17(13-37)19-23-25(43-27(29(31,32)33)21(41-23)15-9-5-3-6-10-15)20(18(14-38)40-2)26-24(19)42-22(16-11-7-4-8-12-16)28(44-26)30(34,35)36/h3-12H/b19-17-,20-18+.
What are the key properties of 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile has a molecular weight of 596.45 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyano(isocyano)methylidene]-2,8-diphenyl-3,7-bis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58918525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).