2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline

C30H48NO2P — CID 89214527

IUPAC2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
SMILESCCCCC(C)(Pc1ccccc1N(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C30H48NO2P/c1-12-13-18-30(8,34-26-17-15-14-16-25(26)31(9)10)24-20-22(28(2,3)4)19-23(29(5,6)7)27(24)33-21-32-11/h14-17,19-20,34H,12-13,18,21H2,1-11H3
InChIKeyMKULOAHAOVEKRL-UHFFFAOYSA-N
MW485.69 g/mol
LogP7.74
Rot. Bonds10

About 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline

2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline (PubChem CID 89214527) has the molecular formula C30H48NO2P and a molecular weight of 485.69 g/mol. Its IUPAC name is 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
PubChem CID89214527
Molecular FormulaC30H48NO2P
Molecular Weight485.69 g/mol
Exact Mass485.34
IUPAC Name2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
SMILESCCCCC(C)(Pc1ccccc1N(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C30H48NO2P/c1-12-13-18-30(8,34-26-17-15-14-16-25(26)31(9)10)24-20-22(28(2,3)4)19-23(29(5,6)7)27(24)33-21-32-11/h14-17,19-20,34H,12-13,18,21H2,1-11H3
InChIKeyMKULOAHAOVEKRL-UHFFFAOYSA-N
XLogP7.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline?
The IUPAC name of 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline (CID 89214527) is 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline is CCCCC(C)(Pc1ccccc1N(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC.
What is the InChIKey of 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline?
The InChIKey is MKULOAHAOVEKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48NO2P/c1-12-13-18-30(8,34-26-17-15-14-16-25(26)31(9)10)24-20-22(28(2,3)4)19-23(29(5,6)7)27(24)33-21-32-11/h14-17,19-20,34H,12-13,18,21H2,1-11H3.
What are the key properties of 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline?
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline has a molecular weight of 485.69 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline is sourced from PubChem (CID 89214527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).