(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

C44H19F9N8 — CID 58918538

IUPAC(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\c2nc(-c3ccc(C)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2/c(=C(/C#N)[N+]#[C-])c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C44H19F9N8/c1-22-4-6-23(7-5-22)34-35(24-8-14-27(15-9-24)42(45,46)47)59-39-33(31(21-55)57-3)41-40(32(38(39)58-34)30(20-54)56-2)60-36(25-10-16-28(17-11-25)43(48,49)50)37(61-41)26-12-18-29(19-13-26)44(51,52)53/h4-19H,1H3/b32-30+,33-31+
InChIKeyWQLWPJWUZFQYBB-RRPBDJRISA-N
MW830.67 g/mol
LogP10.71
Rot. Bonds4

About (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (PubChem CID 58918538) has the molecular formula C44H19F9N8 and a molecular weight of 830.67 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
PubChem CID58918538
Molecular FormulaC44H19F9N8
Molecular Weight830.67 g/mol
Exact Mass830.16
IUPAC Name(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\c2nc(-c3ccc(C)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2/c(=C(/C#N)[N+]#[C-])c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C44H19F9N8/c1-22-4-6-23(7-5-22)34-35(24-8-14-27(15-9-24)42(45,46)47)59-39-33(31(21-55)57-3)41-40(32(38(39)58-34)30(20-54)56-2)60-36(25-10-16-28(17-11-25)43(48,49)50)37(61-41)26-12-18-29(19-13-26)44(51,52)53/h4-19H,1H3/b32-30+,33-31+
InChIKeyWQLWPJWUZFQYBB-RRPBDJRISA-N
XLogP10.71
TPSA107.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.67
LogP ≤ 510.71
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 (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (CID 58918538) is (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\c2nc(-c3ccc(C)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2/c(=C(/C#N)[N+]#[C-])c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The InChIKey is WQLWPJWUZFQYBB-RRPBDJRISA-N. The full InChI is InChI=1S/C44H19F9N8/c1-22-4-6-23(7-5-22)34-35(24-8-14-27(15-9-24)42(45,46)47)59-39-33(31(21-55)57-3)41-40(32(38(39)58-34)30(20-54)56-2)60-36(25-10-16-28(17-11-25)43(48,49)50)37(61-41)26-12-18-29(19-13-26)44(51,52)53/h4-19H,1H3/b32-30+,33-31+.
What are the key properties of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile has a molecular weight of 830.67 g/mol, XLogP of 10.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2,3,7-tris[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58918538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).