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

C25H36NO2PSe — CID 101450380

IUPAC1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=[Se])(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C25H36NO2PSe/c1-16-11-18-15-19-12-17(2)14-21(25(6,7)8)23(19)28-29(30,26(9)10)27-22(18)20(13-16)24(3,4)5/h11-14H,15H2,1-10H3
InChIKeyQXWPFOPPMZYIHQ-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.67
Rot. Bonds1

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

1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (PubChem CID 101450380) has the molecular formula C25H36NO2PSe and a molecular weight of 492.50 g/mol. Its IUPAC name is 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.

Molecular Properties

Compound Name1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
PubChem CID101450380
Molecular FormulaC25H36NO2PSe
Molecular Weight492.50 g/mol
Exact Mass493.16
IUPAC Name1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=[Se])(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C25H36NO2PSe/c1-16-11-18-15-19-12-17(2)14-21(25(6,7)8)23(19)28-29(30,26(9)10)27-22(18)20(13-16)24(3,4)5/h11-14H,15H2,1-10H3
InChIKeyQXWPFOPPMZYIHQ-UHFFFAOYSA-N
XLogP6.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-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

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
2,4,8,10,12-Penta-t-butyl-6-fluoro-12h-dibenzo[d,g][1,3,2]dioxaphosphocine
CID 170794769
CID 369974
CID 369974
1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 2783520
N6,N6-diethyl-4,8-di(tert-butyl)-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-amine
CID 631871

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The IUPAC name of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (CID 101450380) is 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-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-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The canonical SMILES for 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is Cc1cc2c(c(C(C)(C)C)c1)OP(=[Se])(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-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The InChIKey is QXWPFOPPMZYIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO2PSe/c1-16-11-18-15-19-12-17(2)14-21(25(6,7)8)23(19)28-29(30,26(9)10)27-22(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-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine has a molecular weight of 492.50 g/mol, XLogP of 6.67, 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-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is sourced from PubChem (CID 101450380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).