1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine

C36H57O3PS — CID 18358532

IUPAC1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C36H57O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-37-40-38-33-29(35(4,5)6)23-27(2)25-31(33)41-32-26-28(3)24-30(34(32)39-40)36(7,8)9/h23-26H,10-22H2,1-9H3
InChIKeyLTCAXEXSKQKVIH-UHFFFAOYSA-N
MW600.89 g/mol
LogP12.77
Rot. Bonds14

About 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine

1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358532) has the molecular formula C36H57O3PS and a molecular weight of 600.89 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358532
Molecular FormulaC36H57O3PS
Molecular Weight600.89 g/mol
Exact Mass600.38
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C36H57O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-37-40-38-33-29(35(4,5)6)23-27(2)25-31(33)41-32-26-28(3)24-30(34(32)39-40)36(7,8)9/h23-26H,10-22H2,1-9H3
InChIKeyLTCAXEXSKQKVIH-UHFFFAOYSA-N
XLogP12.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 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 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358532) is 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is LTCAXEXSKQKVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-37-40-38-33-29(35(4,5)6)23-27(2)25-31(33)41-32-26-28(3)24-30(34(32)39-40)36(7,8)9/h23-26H,10-22H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 600.89 g/mol, XLogP of 12.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).