1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine

C25H36NO3P — CID 101450377

IUPAC1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C25H36NO3P/c1-16-11-18-15-19-12-17(2)14-21(25(6,7)8)23(19)29-30(27,26(9)10)28-22(18)20(13-16)24(3,4)5/h11-14H,15H2,1-10H3
InChIKeyUXHOZQAOCVLALH-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.93
Rot. Bonds1

About 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine

1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (PubChem CID 101450377) has the molecular formula C25H36NO3P and a molecular weight of 429.54 g/mol. Its IUPAC name is 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.

Molecular Properties

Compound Name1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
PubChem CID101450377
Molecular FormulaC25H36NO3P
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C25H36NO3P/c1-16-11-18-15-19-12-17(2)14-21(25(6,7)8)23(19)29-30(27,26(9)10)28-22(18)20(13-16)24(3,4)5/h11-14H,15H2,1-10H3
InChIKeyUXHOZQAOCVLALH-UHFFFAOYSA-N
XLogP6.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The IUPAC name of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (CID 101450377) is 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.
What is the SMILES notation for 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The canonical SMILES for 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The InChIKey is UXHOZQAOCVLALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO3P/c1-16-11-18-15-19-12-17(2)14-21(25(6,7)8)23(19)29-30(27,26(9)10)28-22(18)20(13-16)24(3,4)5/h11-14H,15H2,1-10H3.
What are the key properties of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine has a molecular weight of 429.54 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is sourced from PubChem (CID 101450377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).