[2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

C36H16F4N8 — CID 59408403

IUPAC[2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]N=C1c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2C(=NC#N)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc21
InChIInChI=1S/C36H16F4N8/c1-42-48-36-34-32(44-27(19-2-10-23(37)11-3-19)29(46-34)21-6-14-25(39)15-7-21)31(43-18-41)33-35(36)47-30(22-8-16-26(40)17-9-22)28(45-33)20-4-12-24(38)13-5-20/h2-17H/b43-31-,48-36+
InChIKeyLZSYOJOJVIKYTJ-OHGRRGMTSA-N
MW636.57 g/mol
LogP7.79
Rot. Bonds4

About [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

[2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 59408403) has the molecular formula C36H16F4N8 and a molecular weight of 636.57 g/mol. Its IUPAC name is [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID59408403
Molecular FormulaC36H16F4N8
Molecular Weight636.57 g/mol
Exact Mass636.14
IUPAC Name[2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]N=C1c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2C(=NC#N)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc21
InChIInChI=1S/C36H16F4N8/c1-42-48-36-34-32(44-27(19-2-10-23(37)11-3-19)29(46-34)21-6-14-25(39)15-7-21)31(43-18-41)33-35(36)47-30(22-8-16-26(40)17-9-22)28(45-33)20-4-12-24(38)13-5-20/h2-17H/b43-31-,48-36+
InChIKeyLZSYOJOJVIKYTJ-OHGRRGMTSA-N
XLogP7.79
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 57.79
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 [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 59408403) is [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]N=C1c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2C(=NC#N)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc21.
What is the InChIKey of [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is LZSYOJOJVIKYTJ-OHGRRGMTSA-N. The full InChI is InChI=1S/C36H16F4N8/c1-42-48-36-34-32(44-27(19-2-10-23(37)11-3-19)29(46-34)21-6-14-25(39)15-7-21)31(43-18-41)33-35(36)47-30(22-8-16-26(40)17-9-22)28(45-33)20-4-12-24(38)13-5-20/h2-17H/b43-31-,48-36+.
What are the key properties of [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 636.57 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,7,8-tetrakis(4-fluorophenyl)-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 59408403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).