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

C42H69O3P — CID 18358469

IUPAC1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C42H69O3P/c1-15-16-17-18-19-20-21-22-23-24-25-43-46-44-37-33(26-31(39(3,4)5)28-35(37)41(9,10)11)30(2)34-27-32(40(6,7)8)29-36(38(34)45-46)42(12,13)14/h26-30H,15-25H2,1-14H3
InChIKeyYVNTZISXQNSZJW-UHFFFAOYSA-N
MW652.98 g/mol
LogP13.96
Rot. Bonds12

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

1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358469) has the molecular formula C42H69O3P and a molecular weight of 652.98 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358469
Molecular FormulaC42H69O3P
Molecular Weight652.98 g/mol
Exact Mass652.50
IUPAC Name1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C42H69O3P/c1-15-16-17-18-19-20-21-22-23-24-25-43-46-44-37-33(26-31(39(3,4)5)28-35(37)41(9,10)11)30(2)34-27-32(40(6,7)8)29-36(38(34)45-46)42(12,13)14/h26-30H,15-25H2,1-14H3
InChIKeyYVNTZISXQNSZJW-UHFFFAOYSA-N
XLogP13.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.98
LogP ≤ 513.96
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-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358469) is 1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCCCCCOP1Oc2c(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-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is YVNTZISXQNSZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69O3P/c1-15-16-17-18-19-20-21-22-23-24-25-43-46-44-37-33(26-31(39(3,4)5)28-35(37)41(9,10)11)30(2)34-27-32(40(6,7)8)29-36(38(34)45-46)42(12,13)14/h26-30H,15-25H2,1-14H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 652.98 g/mol, XLogP of 13.96, 12 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-11-dodecoxy-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).