bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate

C36H26N2O6 — CID 87273465

IUPACbis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate
SMILESO=C(OC(=O)C1NCCNC1C(=O)OC(=O)c1ccc2c(ccc3ccccc32)c1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C36H26N2O6/c39-33(25-13-15-29-23(19-25)11-9-21-5-1-3-7-27(21)29)43-35(41)31-32(38-18-17-37-31)36(42)44-34(40)26-14-16-30-24(20-26)12-10-22-6-2-4-8-28(22)30/h1-16,19-20,31-32,37-38H,17-18H2
InChIKeyRTMUAPZHXKMJPP-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.30
Rot. Bonds4

About bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate

bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate (PubChem CID 87273465) has the molecular formula C36H26N2O6 and a molecular weight of 582.61 g/mol. Its IUPAC name is bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate
PubChem CID87273465
Molecular FormulaC36H26N2O6
Molecular Weight582.61 g/mol
Exact Mass582.18
IUPAC Namebis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate
SMILESO=C(OC(=O)C1NCCNC1C(=O)OC(=O)c1ccc2c(ccc3ccccc32)c1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C36H26N2O6/c39-33(25-13-15-29-23(19-25)11-9-21-5-1-3-7-27(21)29)43-35(41)31-32(38-18-17-37-31)36(42)44-34(40)26-14-16-30-24(20-26)12-10-22-6-2-4-8-28(22)30/h1-16,19-20,31-32,37-38H,17-18H2
InChIKeyRTMUAPZHXKMJPP-UHFFFAOYSA-N
XLogP5.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate?
The IUPAC name of bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate (CID 87273465) is bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate.
What is the SMILES notation for bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate?
The canonical SMILES for bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate is O=C(OC(=O)C1NCCNC1C(=O)OC(=O)c1ccc2c(ccc3ccccc32)c1)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate?
The InChIKey is RTMUAPZHXKMJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O6/c39-33(25-13-15-29-23(19-25)11-9-21-5-1-3-7-27(21)29)43-35(41)31-32(38-18-17-37-31)36(42)44-34(40)26-14-16-30-24(20-26)12-10-22-6-2-4-8-28(22)30/h1-16,19-20,31-32,37-38H,17-18H2.
What are the key properties of bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate?
bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate has a molecular weight of 582.61 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate is sourced from PubChem (CID 87273465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).