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

C27H40NO2P — CID 631871

IUPAC1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCCN(CC)P1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C27H40NO2P/c1-11-28(12-2)31-29-24-20(13-18(3)15-22(24)26(5,6)7)17-21-14-19(4)16-23(25(21)30-31)27(8,9)10/h13-16H,11-12,17H2,1-10H3
InChIKeyNRGOJRVWTVSCJH-UHFFFAOYSA-N
MW441.60 g/mol
LogP7.83
Rot. Bonds3

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

1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (PubChem CID 631871) has the molecular formula C27H40NO2P and a molecular weight of 441.60 g/mol. Its IUPAC name is 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.

Molecular Properties

Compound Name1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
PubChem CID631871
Molecular FormulaC27H40NO2P
Molecular Weight441.60 g/mol
Exact Mass441.28
IUPAC Name1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCCN(CC)P1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C27H40NO2P/c1-11-28(12-2)31-29-24-20(13-18(3)15-22(24)26(5,6)7)17-21-14-19(4)16-23(25(21)30-31)27(8,9)10/h13-16H,11-12,17H2,1-10H3
InChIKeyNRGOJRVWTVSCJH-UHFFFAOYSA-N
XLogP7.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine 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-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The IUPAC name of 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (CID 631871) is 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.
What is the SMILES notation for 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The canonical SMILES for 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is CCN(CC)P1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The InChIKey is NRGOJRVWTVSCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40NO2P/c1-11-28(12-2)31-29-24-20(13-18(3)15-22(24)26(5,6)7)17-21-14-19(4)16-23(25(21)30-31)27(8,9)10/h13-16H,11-12,17H2,1-10H3.
What are the key properties of 1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine has a molecular weight of 441.60 g/mol, XLogP of 7.83, 3 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-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is sourced from PubChem (CID 631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).