bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane

C31H49O2P — CID 140579485

IUPACbis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane
SMILESCc1cc(OP(C)Oc2cc(C)c(C(C)(C)C)cc2CC(C)C)c(CC(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H49O2P/c1-20(2)14-24-18-26(30(7,8)9)22(5)16-28(24)32-34(13)33-29-17-23(6)27(31(10,11)12)19-25(29)15-21(3)4/h16-21H,14-15H2,1-13H3
InChIKeyBBEMGZKKFVBOEY-UHFFFAOYSA-N
MW484.71 g/mol
LogP9.69
Rot. Bonds8

About bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane

bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane (PubChem CID 140579485) has the molecular formula C31H49O2P and a molecular weight of 484.71 g/mol. Its IUPAC name is bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane.

Molecular Properties

Compound Namebis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane
PubChem CID140579485
Molecular FormulaC31H49O2P
Molecular Weight484.71 g/mol
Exact Mass484.35
IUPAC Namebis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane
SMILESCc1cc(OP(C)Oc2cc(C)c(C(C)(C)C)cc2CC(C)C)c(CC(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H49O2P/c1-20(2)14-24-18-26(30(7,8)9)22(5)16-28(24)32-34(13)33-29-17-23(6)27(31(10,11)12)19-25(29)15-21(3)4/h16-21H,14-15H2,1-13H3
InChIKeyBBEMGZKKFVBOEY-UHFFFAOYSA-N
XLogP9.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane?
The IUPAC name of bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane (CID 140579485) is bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane.
What is the SMILES notation for bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane?
The canonical SMILES for bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane is Cc1cc(OP(C)Oc2cc(C)c(C(C)(C)C)cc2CC(C)C)c(CC(C)C)cc1C(C)(C)C.
What is the InChIKey of bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane?
The InChIKey is BBEMGZKKFVBOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49O2P/c1-20(2)14-24-18-26(30(7,8)9)22(5)16-28(24)32-34(13)33-29-17-23(6)27(31(10,11)12)19-25(29)15-21(3)4/h16-21H,14-15H2,1-13H3.
What are the key properties of bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane?
bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane has a molecular weight of 484.71 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-tert-butyl-5-methyl-2-(2-methylpropyl)phenoxy]-methylphosphane is sourced from PubChem (CID 140579485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).