5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione

C40H22N4O12S — CID 3108370

About 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione

5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione (PubChem CID 3108370) has the molecular formula C40H22N4O12S and a molecular weight of 782.70 g/mol. Its IUPAC name is 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 3108370
• Molecular Formula: C40H22N4O12S
• Molecular Weight: 782.70 g/mol
• Exact Mass: 782.10
• IUPAC Name: 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc([N+](=O)[O-])cc6C5=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H22N4O12S/c45-37-33-19-5-25(43(49)50)21-35(33)39(47)41(37)23-1-7-27(8-2-23)55-29-11-15-31(16-12-29)57(53,54)32-17-13-30(14-18-32)56-28-9-3-24(4-10-28)42-38(46)34-20-6-26(44(51)52)22-36(34)40(42)48/h1-22H
• InChIKey: VONLGGQFKGDCCA-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 213.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione (CID 3108370) is 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc([N+](=O)[O-])cc6C5=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione?

The InChIKey is VONLGGQFKGDCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O12S/c45-37-33-19-5-25(43(49)50)21-35(33)39(47)41(37)23-1-7-27(8-2-23)55-29-11-15-31(16-12-29)57(53,54)32-17-13-30(14-18-32)56-28-9-3-24(4-10-28)42-38(46)34-20-6-26(44(51)52)22-36(34)40(42)48/h1-22H.

What are the key properties of 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione?

5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 782.70 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 3108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).