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

C23H30N3O2P — CID 12015096

IUPAC11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N=[N+]=[N-])Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C23H30N3O2P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)28-29(26-25-24)27-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3
InChIKeyQQLKBDPBUJEMML-UHFFFAOYSA-N
MW411.49 g/mol
LogP7.80
Rot. Bonds1

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

11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 12015096) has the molecular formula C23H30N3O2P and a molecular weight of 411.49 g/mol. Its IUPAC name is 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID12015096
Molecular FormulaC23H30N3O2P
Molecular Weight411.49 g/mol
Exact Mass411.21
IUPAC Name11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N=[N+]=[N-])Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C23H30N3O2P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)28-29(26-25-24)27-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3
InChIKeyQQLKBDPBUJEMML-UHFFFAOYSA-N
XLogP7.80
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite
CID 6850817
2,2'-Methylenebis(4,6-di-tert-butylphenyl) 2-ethylhexyl phosphite
CID 19996246
Lithium 2,2'-methylenebis(4,6-di-tert-butylphenyl)phosphate
CID 23671856
Sodium bis(2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate)
CID 23674278
1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine
CID 86348
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 4,8-dicyclohexyl-6-hydroxy-2,10-dimethyl-
CID 166434
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt (1:1)
CID 129893924
2,4,8,10-Tetra-tert-butyl-6-hydroxy-6H,12H-6lambda~5~-dibenzo(d,g)(1,3,2)dioxaphosphocin-6-one
CID 174427
4,8-Dicyclohexyl-2,10-dimethyl-6-(octadecyloxy)-12H-dibenzo(d,g)(1,3,2)dioxaphosphocin
CID 44148370
2,4,8,10,12-Penta-t-butyl-6-fluoro-12h-dibenzo[d,g][1,3,2]dioxaphosphocine
CID 170794769
CID 369974
CID 369974
Phenol, 2-(1,1-dimethylethyl)-4-methyl-, phosphite (3:1)
CID 571405

Frequently Asked Questions

What is the IUPAC name of 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 12015096) is 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is Cc1cc2c(c(C(C)(C)C)c1)OP(N=[N+]=[N-])Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is QQLKBDPBUJEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3O2P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)28-29(26-25-24)27-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3.
What are the key properties of 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 411.49 g/mol, XLogP of 7.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 12015096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).