[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane

C38H48O2P2 — CID 89356670

IUPAC[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
SMILESCCCC(CC)(Pc1c(C)cccc1P(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C38H48O2P2/c1-9-24-38(10-2,33-26-30(37(5,6)7)25-29(4)35(33)40-27-39-8)41-36-28(3)18-17-23-34(36)42(31-19-13-11-14-20-31)32-21-15-12-16-22-32/h11-23,25-26,41H,9-10,24,27H2,1-8H3
InChIKeyLKMUMSNOXZPZGZ-UHFFFAOYSA-N
MW598.75 g/mol
LogP8.75
Rot. Bonds12

About [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane

[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane (PubChem CID 89356670) has the molecular formula C38H48O2P2 and a molecular weight of 598.75 g/mol. Its IUPAC name is [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
PubChem CID89356670
Molecular FormulaC38H48O2P2
Molecular Weight598.75 g/mol
Exact Mass598.31
IUPAC Name[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
SMILESCCCC(CC)(Pc1c(C)cccc1P(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C38H48O2P2/c1-9-24-38(10-2,33-26-30(37(5,6)7)25-29(4)35(33)40-27-39-8)41-36-28(3)18-17-23-34(36)42(31-19-13-11-14-20-31)32-21-15-12-16-22-32/h11-23,25-26,41H,9-10,24,27H2,1-8H3
InChIKeyLKMUMSNOXZPZGZ-UHFFFAOYSA-N
XLogP8.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane?
The IUPAC name of [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane (CID 89356670) is [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane.
What is the SMILES notation for [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane?
The canonical SMILES for [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane is CCCC(CC)(Pc1c(C)cccc1P(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1OCOC.
What is the InChIKey of [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane?
The InChIKey is LKMUMSNOXZPZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O2P2/c1-9-24-38(10-2,33-26-30(37(5,6)7)25-29(4)35(33)40-27-39-8)41-36-28(3)18-17-23-34(36)42(31-19-13-11-14-20-31)32-21-15-12-16-22-32/h11-23,25-26,41H,9-10,24,27H2,1-8H3.
What are the key properties of [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane?
[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane has a molecular weight of 598.75 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane is sourced from PubChem (CID 89356670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).