1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

C51H87O3P — CID 18358478

IUPAC1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)CC)cc2C(C)(C)CC)Cc2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O1
InChIInChI=1S/C51H87O3P/c1-14-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-52-55-53-46-40(36-42(48(6,7)15-2)38-44(46)50(10,11)17-4)35-41-37-43(49(8,9)16-3)39-45(47(41)54-55)51(12,13)18-5/h36-39H,14-35H2,1-13H3
InChIKeyUQVKFPIMRNSYNO-UHFFFAOYSA-N
MW779.23 g/mol
LogP17.30
Rot. Bonds26

About 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358478) has the molecular formula C51H87O3P and a molecular weight of 779.23 g/mol. Its IUPAC name is 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358478
Molecular FormulaC51H87O3P
Molecular Weight779.23 g/mol
Exact Mass778.64
IUPAC Name1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)CC)cc2C(C)(C)CC)Cc2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O1
InChIInChI=1S/C51H87O3P/c1-14-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-52-55-53-46-40(36-42(48(6,7)15-2)38-44(46)50(10,11)17-4)35-41-37-43(49(8,9)16-3)39-45(47(41)54-55)51(12,13)18-5/h36-39H,14-35H2,1-13H3
InChIKeyUQVKFPIMRNSYNO-UHFFFAOYSA-N
XLogP17.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.23
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358478) is 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)CC)cc2C(C)(C)CC)Cc2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O1.
What is the InChIKey of 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is UQVKFPIMRNSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H87O3P/c1-14-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-52-55-53-46-40(36-42(48(6,7)15-2)38-44(46)50(10,11)17-4)35-41-37-43(49(8,9)16-3)39-45(47(41)54-55)51(12,13)18-5/h36-39H,14-35H2,1-13H3.
What are the key properties of 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 779.23 g/mol, XLogP of 17.30, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).