4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine

C26H36NO3PS — CID 20501184

IUPAC4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N1CCOCC1)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C26H36NO3PS/c1-17-13-19(25(3,4)5)23-21(15-17)32-22-16-18(2)14-20(26(6,7)8)24(22)30-31(29-23)27-9-11-28-12-10-27/h13-16H,9-12H2,1-8H3
InChIKeyQNSPQOVMOCMAQT-UHFFFAOYSA-N
MW473.62 g/mol
LogP7.38
Rot. Bonds1

About 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine

4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine (PubChem CID 20501184) has the molecular formula C26H36NO3PS and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine.

Molecular Properties

Compound Name4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine
PubChem CID20501184
Molecular FormulaC26H36NO3PS
Molecular Weight473.62 g/mol
Exact Mass473.22
IUPAC Name4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N1CCOCC1)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C26H36NO3PS/c1-17-13-19(25(3,4)5)23-21(15-17)32-22-16-18(2)14-20(26(6,7)8)24(22)30-31(29-23)27-9-11-28-12-10-27/h13-16H,9-12H2,1-8H3
InChIKeyQNSPQOVMOCMAQT-UHFFFAOYSA-N
XLogP7.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine with MolForge

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Launch Full Analysis

Related Compounds

3-Tert-butyl-2-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]sulfanylphenoxy]-1,3,2-oxazaphospholidine
CID 14228124
1,9-Ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358498
1,9-Ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358532
1,9-Ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358553
1,9-Ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358573
1,9-Ditert-butyl-3,7-dimethyl-11-octadecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358641
1,9-Ditert-butyl-3,7-dimethyl-11-nonoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358673
4-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)morpholine
CID 20485299
4-[1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]morpholine
CID 20485303
4-(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)morpholine
CID 20485308
N,N-dimethyl-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-amine
CID 20485310
1-(1,9-Ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine
CID 20501183

Frequently Asked Questions

What is the IUPAC name of 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine?
The IUPAC name of 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine (CID 20501184) is 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine.
What is the SMILES notation for 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine?
The canonical SMILES for 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine is Cc1cc2c(c(C(C)(C)C)c1)OP(N1CCOCC1)Oc1c(cc(C)cc1C(C)(C)C)S2.
What is the InChIKey of 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine?
The InChIKey is QNSPQOVMOCMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NO3PS/c1-17-13-19(25(3,4)5)23-21(15-17)32-22-16-18(2)14-20(26(6,7)8)24(22)30-31(29-23)27-9-11-28-12-10-27/h13-16H,9-12H2,1-8H3.
What are the key properties of 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine?
4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine has a molecular weight of 473.62 g/mol, XLogP of 7.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine is sourced from PubChem (CID 20501184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).