2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine

C50H70N2O2 — CID 91472105

IUPAC2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine
SMILESCCCCCCCCc1ccc(N2CCN(c3ccc(CCCCCCCC)cc3)CC2)cc1.Cc1ccc(C2COC(c3ccc(C)cc3)OC2)cc1
InChIInChI=1S/C32H50N2.C18H20O2/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)33-25-27-34(28-26-33)32-23-19-30(20-24-32)16-14-12-10-8-6-4-2;1-13-3-7-15(8-4-13)17-11-19-18(20-12-17)16-9-5-14(2)6-10-16/h17-24H,3-16,25-28H2,1-2H3;3-10,17-18H,11-12H2,1-2H3
InChIKeyRYBNMODMXCXCQA-UHFFFAOYSA-N
MW731.12 g/mol
LogP12.95
Rot. Bonds18

About 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine

2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine (PubChem CID 91472105) has the molecular formula C50H70N2O2 and a molecular weight of 731.12 g/mol. Its IUPAC name is 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine.

Molecular Properties

Compound Name2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine
PubChem CID91472105
Molecular FormulaC50H70N2O2
Molecular Weight731.12 g/mol
Exact Mass730.54
IUPAC Name2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine
SMILESCCCCCCCCc1ccc(N2CCN(c3ccc(CCCCCCCC)cc3)CC2)cc1.Cc1ccc(C2COC(c3ccc(C)cc3)OC2)cc1
InChIInChI=1S/C32H50N2.C18H20O2/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)33-25-27-34(28-26-33)32-23-19-30(20-24-32)16-14-12-10-8-6-4-2;1-13-3-7-15(8-4-13)17-11-19-18(20-12-17)16-9-5-14(2)6-10-16/h17-24H,3-16,25-28H2,1-2H3;3-10,17-18H,11-12H2,1-2H3
InChIKeyRYBNMODMXCXCQA-UHFFFAOYSA-N
XLogP12.95
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.12
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
CID 14149958
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
2-(4-hex-5-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780813
1-(4-pentylphenyl)pyrrolidine
CID 168512151
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
1-(4-heptylphenyl)piperidin-4-one
CID 59549861
1-methyl-4-octylbenzene
CID 11052746
2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780584
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine?
The IUPAC name of 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine (CID 91472105) is 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine.
What is the SMILES notation for 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine?
The canonical SMILES for 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine is CCCCCCCCc1ccc(N2CCN(c3ccc(CCCCCCCC)cc3)CC2)cc1.Cc1ccc(C2COC(c3ccc(C)cc3)OC2)cc1.
What is the InChIKey of 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine?
The InChIKey is RYBNMODMXCXCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2.C18H20O2/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)33-25-27-34(28-26-33)32-23-19-30(20-24-32)16-14-12-10-8-6-4-2;1-13-3-7-15(8-4-13)17-11-19-18(20-12-17)16-9-5-14(2)6-10-16/h17-24H,3-16,25-28H2,1-2H3;3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine?
2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine has a molecular weight of 731.12 g/mol, XLogP of 12.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine is sourced from PubChem (CID 91472105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).