[(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

C39H12F14N8 — CID 59408402

IUPAC[(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/c2nc(-c3ccc(F)cc3F)c(-c3ccc(F)cc3C(F)(F)F)nc2/C(=N\C#N)c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C39H12F14N8/c1-55-61-36-34-32(57-27(19-6-2-15(40)10-23(19)37(45,46)47)28(59-34)20-7-3-16(41)11-24(20)38(48,49)50)31(56-14-54)33-35(36)60-30(22-9-5-18(43)13-26(22)44)29(58-33)21-8-4-17(42)12-25(21)39(51,52)53/h2-13H/b56-31-,61-36+
InChIKeyZUQLWJFVRHDYKE-OMIRVXSFSA-N
MW858.55 g/mol
LogP10.99
Rot. Bonds4

About [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

[(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 59408402) has the molecular formula C39H12F14N8 and a molecular weight of 858.55 g/mol. Its IUPAC name is [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID59408402
Molecular FormulaC39H12F14N8
Molecular Weight858.55 g/mol
Exact Mass858.10
IUPAC Name[(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/c2nc(-c3ccc(F)cc3F)c(-c3ccc(F)cc3C(F)(F)F)nc2/C(=N\C#N)c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc21
InChIInChI=1S/C39H12F14N8/c1-55-61-36-34-32(57-27(19-6-2-15(40)10-23(19)37(45,46)47)28(59-34)20-7-3-16(41)11-24(20)38(48,49)50)31(56-14-54)33-35(36)60-30(22-9-5-18(43)13-26(22)44)29(58-33)21-8-4-17(42)12-25(21)39(51,52)53/h2-13H/b56-31-,61-36+
InChIKeyZUQLWJFVRHDYKE-OMIRVXSFSA-N
XLogP10.99
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.55
LogP ≤ 510.99
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)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 59408402) is [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]/N=C1/c2nc(-c3ccc(F)cc3F)c(-c3ccc(F)cc3C(F)(F)F)nc2/C(=N\C#N)c2nc(-c3ccc(F)cc3C(F)(F)F)c(-c3ccc(F)cc3C(F)(F)F)nc21.
What is the InChIKey of [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is ZUQLWJFVRHDYKE-OMIRVXSFSA-N. The full InChI is InChI=1S/C39H12F14N8/c1-55-61-36-34-32(57-27(19-6-2-15(40)10-23(19)37(45,46)47)28(59-34)20-7-3-16(41)11-24(20)38(48,49)50)31(56-14-54)33-35(36)60-30(22-9-5-18(43)13-26(22)44)29(58-33)21-8-4-17(42)12-25(21)39(51,52)53/h2-13H/b56-31-,61-36+.
What are the key properties of [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 858.55 g/mol, XLogP of 10.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-3-(2,4-difluorophenyl)-2,7,8-tris[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 59408402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).