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

C25H36NO2PS — CID 101450378

IUPAC1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=S)(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C25H36NO2PS/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
InChIKeyFVBIDOCEJAPKOU-UHFFFAOYSA-N
MW445.61 g/mol
LogP7.05
Rot. Bonds1

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

1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (PubChem CID 101450378) has the molecular formula C25H36NO2PS and a molecular weight of 445.61 g/mol. Its IUPAC name is 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.

Molecular Properties

Compound Name1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
PubChem CID101450378
Molecular FormulaC25H36NO2PS
Molecular Weight445.61 g/mol
Exact Mass445.22
IUPAC Name1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=S)(N(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C25H36NO2PS/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
InChIKeyFVBIDOCEJAPKOU-UHFFFAOYSA-N
XLogP7.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 57.05
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,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine with MolForge

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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-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The IUPAC name of 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (CID 101450378) is 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-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-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The canonical SMILES for 1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is Cc1cc2c(c(C(C)(C)C)c1)OP(=S)(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-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The InChIKey is FVBIDOCEJAPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO2PS/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-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine has a molecular weight of 445.61 g/mol, XLogP of 7.05, 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-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is sourced from PubChem (CID 101450378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).