5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione

C46H30N4O7 — CID 171043406

About 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione

5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione (PubChem CID 171043406) has the molecular formula C46H30N4O7 and a molecular weight of 750.77 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione
• PubChem CID: 171043406
• Molecular Formula: C46H30N4O7
• Molecular Weight: 750.77 g/mol
• Exact Mass: 750.21
• IUPAC Name: 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5ccc(N6C(=O)c7ccc(-c8ccc(N)cc8)cc7C6=O)c(O)c5)c(O)c4O)cc2)C3=O)cc1
• InChI: InChI=1S/C46H30N4O7/c47-30-10-1-24(2-11-30)27-7-16-35-37(21-27)45(56)49(43(35)54)32-14-5-26(6-15-32)33-18-19-34(42(53)41(33)52)29-9-20-39(40(51)23-29)50-44(55)36-17-8-28(22-38(36)46(50)57)25-3-12-31(48)13-4-25/h1-23,51-53H,47-48H2
• InChIKey: KHPXDGJXCNDKBJ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 187.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.77
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione (CID 171043406) is 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione is Nc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5ccc(N6C(=O)c7ccc(-c8ccc(N)cc8)cc7C6=O)c(O)c5)c(O)c4O)cc2)C3=O)cc1.

What is the InChIKey of 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione?

The InChIKey is KHPXDGJXCNDKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O7/c47-30-10-1-24(2-11-30)27-7-16-35-37(21-27)45(56)49(43(35)54)32-14-5-26(6-15-32)33-18-19-34(42(53)41(33)52)29-9-20-39(40(51)23-29)50-44(55)36-17-8-28(22-38(36)46(50)57)25-3-12-31(48)13-4-25/h1-23,51-53H,47-48H2.

What are the key properties of 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione?

5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione has a molecular weight of 750.77 g/mol, XLogP of 8.24, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171043406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).