2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile

C38H34N6O4 — CID 158391600

About 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile

2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile (PubChem CID 158391600) has the molecular formula C38H34N6O4 and a molecular weight of 638.73 g/mol. Its IUPAC name is 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile
• PubChem CID: 158391600
• Molecular Formula: C38H34N6O4
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.26
• IUPAC Name: 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile
• SMILES: CN(C)c1ccc(C=O)cc1.CN(C)c1ccc(C=O)cc1.Cc1cc(C#N)c(C)cc1C#N.N#Cc1cc(C=O)c(C#N)cc1C=O
• InChI: InChI=1S/C10H4N2O2.C10H8N2.2C9H11NO/c11-3-7-1-9(5-13)8(4-12)2-10(7)6-14;1-7-3-10(6-12)8(2)4-9(7)5-11;2*1-10(2)9-5-3-8(7-11)4-6-9/h1-2,5-6H;3-4H,1-2H3;2*3-7H,1-2H3
• InChIKey: GXAKULFIZGDUSS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 169.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile?

The IUPAC name of 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile (CID 158391600) is 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile.

What is the SMILES notation for 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile?

The canonical SMILES for 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile is CN(C)c1ccc(C=O)cc1.CN(C)c1ccc(C=O)cc1.Cc1cc(C#N)c(C)cc1C#N.N#Cc1cc(C=O)c(C#N)cc1C=O.

What is the InChIKey of 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile?

The InChIKey is GXAKULFIZGDUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2O2.C10H8N2.2C9H11NO/c11-3-7-1-9(5-13)8(4-12)2-10(7)6-14;1-7-3-10(6-12)8(2)4-9(7)5-11;2*1-10(2)9-5-3-8(7-11)4-6-9/h1-2,5-6H;3-4H,1-2H3;2*3-7H,1-2H3.

What are the key properties of 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile?

2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile has a molecular weight of 638.73 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 158391600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).