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

C40H65O3PS — CID 18358641

IUPAC1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C40H65O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-41-44-42-37-33(39(4,5)6)27-31(2)29-35(37)45-36-30-32(3)28-34(38(36)43-44)40(7,8)9/h27-30H,10-26H2,1-9H3
InChIKeyYDLJIQQGIDXARZ-UHFFFAOYSA-N
MW657.00 g/mol
LogP14.33
Rot. Bonds18

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

1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358641) has the molecular formula C40H65O3PS and a molecular weight of 657.00 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358641
Molecular FormulaC40H65O3PS
Molecular Weight657.00 g/mol
Exact Mass656.44
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C40H65O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-41-44-42-37-33(39(4,5)6)27-31(2)29-35(37)45-36-30-32(3)28-34(38(36)43-44)40(7,8)9/h27-30H,10-26H2,1-9H3
InChIKeyYDLJIQQGIDXARZ-UHFFFAOYSA-N
XLogP14.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.00
LogP ≤ 514.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358641) is 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCCCCCCCCCCCCCCOP1Oc2c(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-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is YDLJIQQGIDXARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-41-44-42-37-33(39(4,5)6)27-31(2)29-35(37)45-36-30-32(3)28-34(38(36)43-44)40(7,8)9/h27-30H,10-26H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 657.00 g/mol, XLogP of 14.33, 18 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-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).