1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

C48H81O3P — CID 18358482

IUPAC1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C48H81O3P/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-49-52-50-43-39(32-37(45(3,4)5)34-41(43)47(9,10)11)36(2)40-33-38(46(6,7)8)35-42(44(40)51-52)48(12,13)14/h32-36H,15-31H2,1-14H3
InChIKeyGFNLDRXYKIKNRQ-UHFFFAOYSA-N
MW737.15 g/mol
LogP16.30
Rot. Bonds18

About 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358482) has the molecular formula C48H81O3P and a molecular weight of 737.15 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358482
Molecular FormulaC48H81O3P
Molecular Weight737.15 g/mol
Exact Mass736.59
IUPAC Name1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C48H81O3P/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-49-52-50-43-39(32-37(45(3,4)5)34-41(43)47(9,10)11)36(2)40-33-38(46(6,7)8)35-42(44(40)51-52)48(12,13)14/h32-36H,15-31H2,1-14H3
InChIKeyGFNLDRXYKIKNRQ-UHFFFAOYSA-N
XLogP16.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.15
LogP ≤ 516.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358482) is 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is GFNLDRXYKIKNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81O3P/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-49-52-50-43-39(32-37(45(3,4)5)34-41(43)47(9,10)11)36(2)40-33-38(46(6,7)8)35-42(44(40)51-52)48(12,13)14/h32-36H,15-31H2,1-14H3.
What are the key properties of 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 737.15 g/mol, XLogP of 16.30, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-5-methyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).