2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile

C44H22N8O4 — CID 171043335

About 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile

2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile (PubChem CID 171043335) has the molecular formula C44H22N8O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile
• PubChem CID: 171043335
• Molecular Formula: C44H22N8O4
• Molecular Weight: 726.71 g/mol
• Exact Mass: 726.18
• IUPAC Name: 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(N3C(=O)c4ccc(-c5ccc(N)cc5C#N)cc4C3=O)c(C#N)c2)ccc1N1C(=O)c2ccc(-c3ccc(N)cc3C#N)cc2C1=O
• InChI: InChI=1S/C44H22N8O4/c1-50-38-19-24(5-13-40(38)52-42(54)35-9-3-26(18-37(35)44(52)56)33-11-7-31(49)16-28(33)21-46)23-4-12-39(29(14-23)22-47)51-41(53)34-8-2-25(17-36(34)43(51)55)32-10-6-30(48)15-27(32)20-45/h2-19H,48-49H2
• InChIKey: MBHSYEZGFATXLT-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 202.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile?

The IUPAC name of 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile (CID 171043335) is 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile.

What is the SMILES notation for 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile?

The canonical SMILES for 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile is [C-]#[N+]c1cc(-c2ccc(N3C(=O)c4ccc(-c5ccc(N)cc5C#N)cc4C3=O)c(C#N)c2)ccc1N1C(=O)c2ccc(-c3ccc(N)cc3C#N)cc2C1=O.

What is the InChIKey of 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile?

The InChIKey is MBHSYEZGFATXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N8O4/c1-50-38-19-24(5-13-40(38)52-42(54)35-9-3-26(18-37(35)44(52)56)33-11-7-31(49)16-28(33)21-46)23-4-12-39(29(14-23)22-47)51-41(53)34-8-2-25(17-36(34)43(51)55)32-10-6-30(48)15-27(32)20-45/h2-19H,48-49H2.

What are the key properties of 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile?

2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile has a molecular weight of 726.71 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile is sourced from PubChem (CID 171043335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).