bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine

C44H44N6O6 — CID 139049950

About bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine

bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine (PubChem CID 139049950) has the molecular formula C44H44N6O6 and a molecular weight of 752.87 g/mol. Its IUPAC name is bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine.

Molecular Properties

• Compound Name: bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
• PubChem CID: 139049950
• Molecular Formula: C44H44N6O6
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.33
• IUPAC Name: bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
• SMILES: Cc1nc(C)c(C)nc1C.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(CCc2ccncc2)ccn1.c1ccc2nc3ccccc3nc2c1
• InChI: InChI=1S/C12H8N2.C12H12N2.C8H12N2.2C6H6O3/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-5-6(2)10-8(4)7(3)9-5;2*7-4-1-5(8)3-6(9)2-4/h1-8H;3-10H,1-2H2;1-4H3;2*1-3,7-9H
• InChIKey: OIRYFAQOXKKFIB-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 198.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?

The IUPAC name of bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine (CID 139049950) is bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine.

What is the SMILES notation for bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?

The canonical SMILES for bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine is Cc1nc(C)c(C)nc1C.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(CCc2ccncc2)ccn1.c1ccc2nc3ccccc3nc2c1.

What is the InChIKey of bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?

The InChIKey is OIRYFAQOXKKFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C12H12N2.C8H12N2.2C6H6O3/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-5-6(2)10-8(4)7(3)9-5;2*7-4-1-5(8)3-6(9)2-4/h1-8H;3-10H,1-2H2;1-4H3;2*1-3,7-9H.

What are the key properties of bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?

bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine has a molecular weight of 752.87 g/mol, XLogP of 8.36, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139049950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).