7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile

C43H18N18 — CID 149476534

IUPAC7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile
SMILESCC1(c2ccc3c(c2)N=C2N=C(C#N)C(C#N)=NC2N3)C=C(c2ccc3nc4nc(C#N)c(C#N)nc4nc3c2)C=C(c2ccc3nc4nc(C#N)c(C#N)nc4nc3c2)C1
InChIInChI=1S/C43H18N18/c1-43(24-4-7-27-30(11-24)55-42-39(52-27)58-33(16-46)36(19-49)61-42)12-22(20-2-5-25-28(9-20)53-40-37(50-25)56-31(14-44)34(17-47)59-40)8-23(13-43)21-3-6-26-29(10-21)54-41-38(51-26)57-32(15-45)35(18-48)60-41/h2-12,39,52H,13H2,1H3
InChIKeyZCKCGLGQGMPQDQ-UHFFFAOYSA-N
MW786.74 g/mol
LogP5.50
Rot. Bonds3

About 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile

7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile (PubChem CID 149476534) has the molecular formula C43H18N18 and a molecular weight of 786.74 g/mol. Its IUPAC name is 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile.

Molecular Properties

Compound Name7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile
PubChem CID149476534
Molecular FormulaC43H18N18
Molecular Weight786.74 g/mol
Exact Mass786.20
IUPAC Name7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile
SMILESCC1(c2ccc3c(c2)N=C2N=C(C#N)C(C#N)=NC2N3)C=C(c2ccc3nc4nc(C#N)c(C#N)nc4nc3c2)C=C(c2ccc3nc4nc(C#N)c(C#N)nc4nc3c2)C1
InChIInChI=1S/C43H18N18/c1-43(24-4-7-27-30(11-24)55-42-39(52-27)58-33(16-46)36(19-49)61-42)12-22(20-2-5-25-28(9-20)53-40-37(50-25)56-31(14-44)34(17-47)59-40)8-23(13-43)21-3-6-26-29(10-21)54-41-38(51-26)57-32(15-45)35(18-48)60-41/h2-12,39,52H,13H2,1H3
InChIKeyZCKCGLGQGMPQDQ-UHFFFAOYSA-N
XLogP5.50
TPSA294.97 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile?
The IUPAC name of 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile (CID 149476534) is 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile.
What is the SMILES notation for 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile?
The canonical SMILES for 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile is CC1(c2ccc3c(c2)N=C2N=C(C#N)C(C#N)=NC2N3)C=C(c2ccc3nc4nc(C#N)c(C#N)nc4nc3c2)C=C(c2ccc3nc4nc(C#N)c(C#N)nc4nc3c2)C1.
What is the InChIKey of 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile?
The InChIKey is ZCKCGLGQGMPQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H18N18/c1-43(24-4-7-27-30(11-24)55-42-39(52-27)58-33(16-46)36(19-49)61-42)12-22(20-2-5-25-28(9-20)53-40-37(50-25)56-31(14-44)34(17-47)59-40)8-23(13-43)21-3-6-26-29(10-21)54-41-38(51-26)57-32(15-45)35(18-48)60-41/h2-12,39,52H,13H2,1H3.
What are the key properties of 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile?
7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile has a molecular weight of 786.74 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,3-dicyano-10,10a-dihydropyrazino[2,3-b]quinoxalin-7-yl)-3-(2,3-dicyanopyrazino[2,3-b]quinoxalin-7-yl)-5-methylcyclohexa-1,3-dien-1-yl]pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile is sourced from PubChem (CID 149476534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).