[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane

C32H38N2O4P2 — CID 21130857

IUPAC[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane
SMILESCc1cc(-c2cc(C)cc(C(C)(C)C)c2OPOc2ccncc2)c(OPOc2ccncc2)c(C(C)(C)C)c1
InChIInChI=1S/C32H38N2O4P2/c1-21-17-25(29(27(19-21)31(3,4)5)37-39-35-23-9-13-33-14-10-23)26-18-22(2)20-28(32(6,7)8)30(26)38-40-36-24-11-15-34-16-12-24/h9-20,39-40H,1-8H3
InChIKeySLXABYXJRDDENT-UHFFFAOYSA-N
MW576.61 g/mol
LogP9.29
Rot. Bonds9

About [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane

[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane (PubChem CID 21130857) has the molecular formula C32H38N2O4P2 and a molecular weight of 576.61 g/mol. Its IUPAC name is [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane
PubChem CID21130857
Molecular FormulaC32H38N2O4P2
Molecular Weight576.61 g/mol
Exact Mass576.23
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane
SMILESCc1cc(-c2cc(C)cc(C(C)(C)C)c2OPOc2ccncc2)c(OPOc2ccncc2)c(C(C)(C)C)c1
InChIInChI=1S/C32H38N2O4P2/c1-21-17-25(29(27(19-21)31(3,4)5)37-39-35-23-9-13-33-14-10-23)26-18-22(2)20-28(32(6,7)8)30(26)38-40-36-24-11-15-34-16-12-24/h9-20,39-40H,1-8H3
InChIKeySLXABYXJRDDENT-UHFFFAOYSA-N
XLogP9.29
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
4-(4-Tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid
CID 160559696
(R,S)-2,2-bis-(4-pyridinoxy)-(4,4:6,6)-bis-(2',2''-dioxybiphenyl)cyclotri-phosphazene
CID 15873624
4-[1,1-Bis(4-hydroxyphenyl)-3,4-dipyridin-4-ylbutyl]phenol
CID 90918469
4,4,6,6-Tetrapyridin-2-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 101450386
bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate
CID 139051369
2,2'-Biphenol-4,4'-bipyridyl (1/1)
CID 139056495
1,2-Bis(4'-pyridyl)ethane-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058432
1,2-Bis(4'-pyridyl)ethene-1,1,1-tris(4-hydroxyphenyl)ethane-methanol (1/1/1)
CID 139058433
(18) Dy(DBP)3(py)2
CID 139129342
Bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)
CID 139130092
p-tert.Butylcalix[4]arene pyridine molybdenum(IV)
CID 139130752

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane (CID 21130857) is [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane is Cc1cc(-c2cc(C)cc(C(C)(C)C)c2OPOc2ccncc2)c(OPOc2ccncc2)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane?
The InChIKey is SLXABYXJRDDENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4P2/c1-21-17-25(29(27(19-21)31(3,4)5)37-39-35-23-9-13-33-14-10-23)26-18-22(2)20-28(32(6,7)8)30(26)38-40-36-24-11-15-34-16-12-24/h9-20,39-40H,1-8H3.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane?
[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane has a molecular weight of 576.61 g/mol, XLogP of 9.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane is sourced from PubChem (CID 21130857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).