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

C40H66N2O4P2S — CID 14228124

IUPAC3-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
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2OCCN2C(C)(C)C)c(OP2OCCN2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H66N2O4P2S/c1-35(2,3)27-23-29(37(7,8)9)33(45-47-41(19-21-43-47)39(13,14)15)31(25-27)49-32-26-28(36(4,5)6)24-30(38(10,11)12)34(32)46-48-42(20-22-44-48)40(16,17)18/h23-26H,19-22H2,1-18H3
InChIKeyOJLWNBQMANDLSP-UHFFFAOYSA-N
MW732.99 g/mol
LogP12.50
Rot. Bonds6

About 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

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 (PubChem CID 14228124) has the molecular formula C40H66N2O4P2S and a molecular weight of 732.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID14228124
Molecular FormulaC40H66N2O4P2S
Molecular Weight732.99 g/mol
Exact Mass732.42
IUPAC Name3-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
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2OCCN2C(C)(C)C)c(OP2OCCN2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H66N2O4P2S/c1-35(2,3)27-23-29(37(7,8)9)33(45-47-41(19-21-43-47)39(13,14)15)31(25-27)49-32-26-28(36(4,5)6)24-30(38(10,11)12)34(32)46-48-42(20-22-44-48)40(16,17)18/h23-26H,19-22H2,1-18H3
InChIKeyOJLWNBQMANDLSP-UHFFFAOYSA-N
XLogP12.50
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.99
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-Tert-butyl-2-[2,6-ditert-butyl-4-[[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]methyl]phenoxy]-1,3,2-oxazaphospholidine
CID 14228118
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]methyl]phenoxy]-1,3,2-oxazaphospholidine
CID 14228123
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]phenoxy]-1,3,2-oxazaphospholidine
CID 14228127
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
4-(1,9-Ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)morpholine
CID 20501184
2-[[3,7-Bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol
CID 70540593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2OCCN2C(C)(C)C)c(OP2OCCN2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is OJLWNBQMANDLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N2O4P2S/c1-35(2,3)27-23-29(37(7,8)9)33(45-47-41(19-21-43-47)39(13,14)15)31(25-27)49-32-26-28(36(4,5)6)24-30(38(10,11)12)34(32)46-48-42(20-22-44-48)40(16,17)18/h23-26H,19-22H2,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 732.99 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14228124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).