2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol

C26H41N2O4P — CID 54354072

IUPAC2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol
SMILESCC(C)OP(=O)(CN(c1cccnc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)C
InChIInChI=1S/C26H41N2O4P/c1-18(2)31-33(30,32-19(3)4)17-28(20-12-11-13-27-16-20)21-14-22(25(5,6)7)24(29)23(15-21)26(8,9)10/h11-16,18-19,29H,17H2,1-10H3
InChIKeyUHVYOKWRTHNOTK-UHFFFAOYSA-N
MW476.60 g/mol
LogP7.52
Rot. Bonds8

About 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol

2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol (PubChem CID 54354072) has the molecular formula C26H41N2O4P and a molecular weight of 476.60 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol
PubChem CID54354072
Molecular FormulaC26H41N2O4P
Molecular Weight476.60 g/mol
Exact Mass476.28
IUPAC Name2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol
SMILESCC(C)OP(=O)(CN(c1cccnc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)C
InChIInChI=1S/C26H41N2O4P/c1-18(2)31-33(30,32-19(3)4)17-28(20-12-11-13-27-16-20)21-14-22(25(5,6)7)24(29)23(15-21)26(8,9)10/h11-16,18-19,29H,17H2,1-10H3
InChIKeyUHVYOKWRTHNOTK-UHFFFAOYSA-N
XLogP7.52
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
CID 10158246
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethenyl]-2,6-ditert-butylphenol
CID 14838595
2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol
CID 10194500
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
CID 163715259
tert-butyl N-(2-aminoethyl)-N-pyridin-3-ylcarbamate
CID 83717033
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one
CID 10840585
2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
CID 141043283
N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
CID 10114973
[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059145
2-methyl-2-[methyl(pyridin-3-yl)amino]propan-1-ol
CID 115133332
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
CID 87364656
CID 87364656

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol (CID 54354072) is 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol is CC(C)OP(=O)(CN(c1cccnc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol?
The InChIKey is UHVYOKWRTHNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N2O4P/c1-18(2)31-33(30,32-19(3)4)17-28(20-12-11-13-27-16-20)21-14-22(25(5,6)7)24(29)23(15-21)26(8,9)10/h11-16,18-19,29H,17H2,1-10H3.
What are the key properties of 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol?
2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol has a molecular weight of 476.60 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol is sourced from PubChem (CID 54354072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).