5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione

C35H19I4N3O4 — CID 171043264

About 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione

5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione (PubChem CID 171043264) has the molecular formula C35H19I4N3O4 and a molecular weight of 1053.17 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione
• PubChem CID: 171043264
• Molecular Formula: C35H19I4N3O4
• Molecular Weight: 1053.17 g/mol
• Exact Mass: 1052.76
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)C(c2c(I)c(I)c(N4C(=O)c5ccc(-c6ccc(N)cc6)cc5C4=O)c(I)c2I)C3=O)cc1
• InChI: InChI=1S/C35H19I4N3O4/c36-27-25(26-32(43)21-11-5-17(13-23(21)33(26)44)15-1-7-19(40)8-2-15)28(37)30(39)31(29(27)38)42-34(45)22-12-6-18(14-24(22)35(42)46)16-3-9-20(41)10-4-16/h1-14,26H,40-41H2
• InChIKey: KLECMHVVDGRWPW-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 123.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione (CID 171043264) is 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione?

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)C(c2c(I)c(I)c(N4C(=O)c5ccc(-c6ccc(N)cc6)cc5C4=O)c(I)c2I)C3=O)cc1.

What is the InChIKey of 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione?

The InChIKey is KLECMHVVDGRWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19I4N3O4/c36-27-25(26-32(43)21-11-5-17(13-23(21)33(26)44)15-1-7-19(40)8-2-15)28(37)30(39)31(29(27)38)42-34(45)22-12-6-18(14-24(22)35(42)46)16-3-9-20(41)10-4-16/h1-14,26H,40-41H2.

What are the key properties of 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione?

5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione has a molecular weight of 1053.17 g/mol, XLogP of 8.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoinden-2-yl]-2,3,5,6-tetraiodophenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).