2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile

C40H16F2I2N8 — CID 170363689

IUPAC2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2nc(-c3ccc(F)cc3)c(-c3ccc(I)cc3)nc2c(=C(C#N)C#N)c2nc(-c3ccc(I)cc3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C40H16F2I2N8/c41-27-9-1-21(2-10-27)33-35(23-5-13-29(43)14-6-23)51-39-32(26(19-47)20-48)40-38(31(37(39)49-33)25(17-45)18-46)50-34(22-3-11-28(42)12-4-22)36(52-40)24-7-15-30(44)16-8-24/h1-16H
InChIKeyJQBYLOFETJGKNB-UHFFFAOYSA-N
MW900.43 g/mol
LogP8.12
Rot. Bonds4

About 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile

2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile (PubChem CID 170363689) has the molecular formula C40H16F2I2N8 and a molecular weight of 900.43 g/mol. Its IUPAC name is 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile
PubChem CID170363689
Molecular FormulaC40H16F2I2N8
Molecular Weight900.43 g/mol
Exact Mass899.96
IUPAC Name2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2nc(-c3ccc(F)cc3)c(-c3ccc(I)cc3)nc2c(=C(C#N)C#N)c2nc(-c3ccc(I)cc3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C40H16F2I2N8/c41-27-9-1-21(2-10-27)33-35(23-5-13-29(43)14-6-23)51-39-32(26(19-47)20-48)40-38(31(37(39)49-33)25(17-45)18-46)50-34(22-3-11-28(42)12-4-22)36(52-40)24-7-15-30(44)16-8-24/h1-16H
InChIKeyJQBYLOFETJGKNB-UHFFFAOYSA-N
XLogP8.12
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.43
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile (CID 170363689) is 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile is N#CC(C#N)=c1c2nc(-c3ccc(F)cc3)c(-c3ccc(I)cc3)nc2c(=C(C#N)C#N)c2nc(-c3ccc(I)cc3)c(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile?
The InChIKey is JQBYLOFETJGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16F2I2N8/c41-27-9-1-21(2-10-27)33-35(23-5-13-29(43)14-6-23)51-39-32(26(19-47)20-48)40-38(31(37(39)49-33)25(17-45)18-46)50-34(22-3-11-28(42)12-4-22)36(52-40)24-7-15-30(44)16-8-24/h1-16H.
What are the key properties of 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile?
2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile has a molecular weight of 900.43 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-3,7-bis(4-iodophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]propanedinitrile is sourced from PubChem (CID 170363689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).