1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione

C26H18N8O6 — CID 102046044

IUPAC1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione
SMILESO=C1NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(/N=N/C2C(=O)NN(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H18N8O6/c35-21-19(25(39)33(31-21)23(37)15-7-3-1-4-8-15)29-27-17-11-13-18(14-12-17)28-30-20-22(36)32-34(26(20)40)24(38)16-9-5-2-6-10-16/h1-14,19-20H,(H,31,35)(H,32,36)/b29-27+,30-28+
InChIKeyOZJUFTJBTYRRJE-QAVVBOBSSA-N
MW538.48 g/mol
LogP2.02
Rot. Bonds6

About 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione

1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione (PubChem CID 102046044) has the molecular formula C26H18N8O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione
PubChem CID102046044
Molecular FormulaC26H18N8O6
Molecular Weight538.48 g/mol
Exact Mass538.13
IUPAC Name1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione
SMILESO=C1NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(/N=N/C2C(=O)NN(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H18N8O6/c35-21-19(25(39)33(31-21)23(37)15-7-3-1-4-8-15)29-27-17-11-13-18(14-12-17)28-30-20-22(36)32-34(26(20)40)24(38)16-9-5-2-6-10-16/h1-14,19-20H,(H,31,35)(H,32,36)/b29-27+,30-28+
InChIKeyOZJUFTJBTYRRJE-QAVVBOBSSA-N
XLogP2.02
TPSA182.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione?
The IUPAC name of 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione (CID 102046044) is 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione?
The canonical SMILES for 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione is O=C1NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(/N=N/C2C(=O)NN(C(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione?
The InChIKey is OZJUFTJBTYRRJE-QAVVBOBSSA-N. The full InChI is InChI=1S/C26H18N8O6/c35-21-19(25(39)33(31-21)23(37)15-7-3-1-4-8-15)29-27-17-11-13-18(14-12-17)28-30-20-22(36)32-34(26(20)40)24(38)16-9-5-2-6-10-16/h1-14,19-20H,(H,31,35)(H,32,36)/b29-27+,30-28+.
What are the key properties of 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione?
1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione has a molecular weight of 538.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[[4-[(1-benzoyl-3,5-dioxopyrazolidin-4-yl)diazenyl]phenyl]diazenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 102046044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).