4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile

C58H58N4O5 — CID 145106683

About 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile

4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile (PubChem CID 145106683) has the molecular formula C58H58N4O5 and a molecular weight of 891.12 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile
• PubChem CID: 145106683
• Molecular Formula: C58H58N4O5
• Molecular Weight: 891.12 g/mol
• Exact Mass: 890.44
• IUPAC Name: 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile
• SMILES: CCC(C)(CCOCCOc1ccc(C(C)(C)c2ccc(OC(C)(CC)c3ccc(C#N)c(C#N)c3)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)cc1
• InChI: InChI=1S/C58H58N4O5/c1-9-57(7,66-52-27-18-47(19-28-52)56(5,6)46-16-25-51(26-17-46)65-54-22-12-42(38-60)44(36-54)40-62)31-32-63-33-34-64-50-23-14-45(15-24-50)55(3,4)48-20-29-53(30-21-48)67-58(8,10-2)49-13-11-41(37-59)43(35-49)39-61/h11-30,35-36H,9-10,31-34H2,1-8H3
• InChIKey: UBTVIIQDZNKYNU-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 141.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.12
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile (CID 145106683) is 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile is CCC(C)(CCOCCOc1ccc(C(C)(C)c2ccc(OC(C)(CC)c3ccc(C#N)c(C#N)c3)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile?

The InChIKey is UBTVIIQDZNKYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4O5/c1-9-57(7,66-52-27-18-47(19-28-52)56(5,6)46-16-25-51(26-17-46)65-54-22-12-42(38-60)44(36-54)40-62)31-32-63-33-34-64-50-23-14-45(15-24-50)55(3,4)48-20-29-53(30-21-48)67-58(8,10-2)49-13-11-41(37-59)43(35-49)39-61/h11-30,35-36H,9-10,31-34H2,1-8H3.

What are the key properties of 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile?

4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile has a molecular weight of 891.12 g/mol, XLogP of 13.35, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[4-[2-[3-[4-[2-[4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]-3-methylpentoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 145106683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).