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

C40H54N2O4P2 — CID 20688092

IUPAC[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2cccnc2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1cccnc1
InChIInChI=1S/C40H54N2O4P2/c1-25-29(37(3,4)5)21-31(39(9,10)11)35(45-47-43-27-17-15-19-41-23-27)33(25)34-26(2)30(38(6,7)8)22-32(40(12,13)14)36(34)46-48-44-28-18-16-20-42-24-28/h15-24,47-48H,1-14H3
InChIKeyWHAPYKQYCMSHOO-UHFFFAOYSA-N
MW688.83 g/mol
LogP11.88
Rot. Bonds9

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

[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane (PubChem CID 20688092) has the molecular formula C40H54N2O4P2 and a molecular weight of 688.83 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane
PubChem CID20688092
Molecular FormulaC40H54N2O4P2
Molecular Weight688.83 g/mol
Exact Mass688.36
IUPAC Name[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2cccnc2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1cccnc1
InChIInChI=1S/C40H54N2O4P2/c1-25-29(37(3,4)5)21-31(39(9,10)11)35(45-47-43-27-17-15-19-41-23-27)33(25)34-26(2)30(38(6,7)8)22-32(40(12,13)14)36(34)46-48-44-28-18-16-20-42-24-28/h15-24,47-48H,1-14H3
InChIKeyWHAPYKQYCMSHOO-UHFFFAOYSA-N
XLogP11.88
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 511.88
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

13-Hydroxy-10,16-dipyridin-3-yl-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 146294472
4,4,6,6-Tetrapyridin-3-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 102199832
CID 102199833
CID 102199833
NiNR2 + DBP
CID 139170302
CID 139241320
CID 139241320
[4,6-Ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane
CID 20688094
[6-Tert-butyl-2-(5-tert-butyl-3-methoxy-2-methyl-6-pyridin-4-yloxyphosphanyloxyphenyl)-4-methoxy-3-methylphenoxy]-pyridin-4-yloxyphosphane
CID 20688099
[3-Methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-pyridin-3-yloxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-pyridin-3-yloxyphosphane
CID 21130806
[4,6-Ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane
CID 21130840
[2,4-Ditert-butyl-6-(3,5-ditert-butyl-2-pyridin-3-yloxyphosphanyloxyphenyl)phenoxy]-pyridin-3-yloxyphosphane
CID 21130844
[2-Tert-butyl-6-(3-tert-butyl-5-methyl-2-pyridin-4-yloxyphosphanyloxyphenyl)-4-methylphenoxy]-pyridin-4-yloxyphosphane
CID 21130857
[2,4-Ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane
CID 21130863

Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane?
The IUPAC name of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane (CID 20688092) is [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane.
What is the SMILES notation for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane?
The canonical SMILES for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane is Cc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2cccnc2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1cccnc1.
What is the InChIKey of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane?
The InChIKey is WHAPYKQYCMSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O4P2/c1-25-29(37(3,4)5)21-31(39(9,10)11)35(45-47-43-27-17-15-19-41-23-27)33(25)34-26(2)30(38(6,7)8)22-32(40(12,13)14)36(34)46-48-44-28-18-16-20-42-24-28/h15-24,47-48H,1-14H3.
What are the key properties of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane?
[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane has a molecular weight of 688.83 g/mol, XLogP of 11.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-pyridin-3-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-pyridin-3-yloxyphosphane is sourced from PubChem (CID 20688092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).