[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane

C66H72O4P2 — CID 90057718

IUPAC[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane
SMILESCOCOc1c(CPCCPCc2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2OCOC)cc(C(C)(C)C)cc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H72O4P2/c1-63(2,3)57-41-49(61(69-47-67-7)59(43-57)65(51-27-15-9-16-28-51,52-29-17-10-18-30-52)53-31-19-11-20-32-53)45-71-39-40-72-46-50-42-58(64(4,5)6)44-60(62(50)70-48-68-8)66(54-33-21-12-22-34-54,55-35-23-13-24-36-55)56-37-25-14-26-38-56/h9-38,41-44,71-72H,39-40,45-48H2,1-8H3
InChIKeyRRGHDNBIRDBEIV-UHFFFAOYSA-N
MW991.25 g/mol
LogP16.07
Rot. Bonds21

About [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane

[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane (PubChem CID 90057718) has the molecular formula C66H72O4P2 and a molecular weight of 991.25 g/mol. Its IUPAC name is [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane.

Molecular Properties

Compound Name[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane
PubChem CID90057718
Molecular FormulaC66H72O4P2
Molecular Weight991.25 g/mol
Exact Mass990.49
IUPAC Name[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane
SMILESCOCOc1c(CPCCPCc2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2OCOC)cc(C(C)(C)C)cc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H72O4P2/c1-63(2,3)57-41-49(61(69-47-67-7)59(43-57)65(51-27-15-9-16-28-51,52-29-17-10-18-30-52)53-31-19-11-20-32-53)45-71-39-40-72-46-50-42-58(64(4,5)6)44-60(62(50)70-48-68-8)66(54-33-21-12-22-34-54,55-35-23-13-24-36-55)56-37-25-14-26-38-56/h9-38,41-44,71-72H,39-40,45-48H2,1-8H3
InChIKeyRRGHDNBIRDBEIV-UHFFFAOYSA-N
XLogP16.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.25
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane?
The IUPAC name of [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane (CID 90057718) is [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane.
What is the SMILES notation for [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane?
The canonical SMILES for [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane is COCOc1c(CPCCPCc2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2OCOC)cc(C(C)(C)C)cc1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane?
The InChIKey is RRGHDNBIRDBEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72O4P2/c1-63(2,3)57-41-49(61(69-47-67-7)59(43-57)65(51-27-15-9-16-28-51,52-29-17-10-18-30-52)53-31-19-11-20-32-53)45-71-39-40-72-46-50-42-58(64(4,5)6)44-60(62(50)70-48-68-8)66(54-33-21-12-22-34-54,55-35-23-13-24-36-55)56-37-25-14-26-38-56/h9-38,41-44,71-72H,39-40,45-48H2,1-8H3.
What are the key properties of [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane?
[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane has a molecular weight of 991.25 g/mol, XLogP of 16.07, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane is sourced from PubChem (CID 90057718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).