1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

C24H30NO2PS — CID 2301681

IUPAC1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N=C=S)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C24H30NO2PS/c1-15-9-17-13-18-10-16(2)12-20(24(6,7)8)22(18)27-28(25-14-29)26-21(17)19(11-15)23(3,4)5/h9-12H,13H2,1-8H3
InChIKeyUTIMZIJIKMEOMW-UHFFFAOYSA-N
MW427.55 g/mol
LogP7.59
Rot. Bonds1

About 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 2301681) has the molecular formula C24H30NO2PS and a molecular weight of 427.55 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID2301681
Molecular FormulaC24H30NO2PS
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N=C=S)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C24H30NO2PS/c1-15-9-17-13-18-10-16(2)12-20(24(6,7)8)22(18)27-28(25-14-29)26-21(17)19(11-15)23(3,4)5/h9-12H,13H2,1-8H3
InChIKeyUTIMZIJIKMEOMW-UHFFFAOYSA-N
XLogP7.59
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 2301681) is 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is Cc1cc2c(c(C(C)(C)C)c1)OP(N=C=S)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is UTIMZIJIKMEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30NO2PS/c1-15-9-17-13-18-10-16(2)12-20(24(6,7)8)22(18)27-28(25-14-29)26-21(17)19(11-15)23(3,4)5/h9-12H,13H2,1-8H3.
What are the key properties of 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 427.55 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 2301681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).