[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane

C34H40O4P2 — CID 59086574

IUPAC[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane
SMILESCc1cc(-c2cc(C)cc(C(C)(C)C)c2OPOc2ccccc2)c(OPOc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C34H40O4P2/c1-23-19-27(31(29(21-23)33(3,4)5)37-39-35-25-15-11-9-12-16-25)28-20-24(2)22-30(34(6,7)8)32(28)38-40-36-26-17-13-10-14-18-26/h9-22,39-40H,1-8H3
InChIKeyDSMCZMLQQCBQKM-UHFFFAOYSA-N
MW574.64 g/mol
LogP10.50
Rot. Bonds9

About [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane

[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane (PubChem CID 59086574) has the molecular formula C34H40O4P2 and a molecular weight of 574.64 g/mol. Its IUPAC name is [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane
PubChem CID59086574
Molecular FormulaC34H40O4P2
Molecular Weight574.64 g/mol
Exact Mass574.24
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane
SMILESCc1cc(-c2cc(C)cc(C(C)(C)C)c2OPOc2ccccc2)c(OPOc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C34H40O4P2/c1-23-19-27(31(29(21-23)33(3,4)5)37-39-35-25-15-11-9-12-16-25)28-20-24(2)22-30(34(6,7)8)32(28)38-40-36-26-17-13-10-14-18-26/h9-22,39-40H,1-8H3
InChIKeyDSMCZMLQQCBQKM-UHFFFAOYSA-N
XLogP10.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane (CID 59086574) is [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane is Cc1cc(-c2cc(C)cc(C(C)(C)C)c2OPOc2ccccc2)c(OPOc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane?
The InChIKey is DSMCZMLQQCBQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4P2/c1-23-19-27(31(29(21-23)33(3,4)5)37-39-35-25-15-11-9-12-16-25)28-20-24(2)22-30(34(6,7)8)32(28)38-40-36-26-17-13-10-14-18-26/h9-22,39-40H,1-8H3.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane?
[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane has a molecular weight of 574.64 g/mol, XLogP of 10.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane is sourced from PubChem (CID 59086574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).