[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate

C59H62O5 — CID 87827841

IUPAC[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate
SMILESO=C(OC(COCCCCCCCCCCOCCCCc1ccc2ccc3cccc4ccc1c2c34)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C59H62O5/c60-58(50-25-11-7-12-26-50)64-54(45-63-59(51-29-13-8-14-30-51,52-31-15-9-16-32-52)53-33-17-10-18-34-53)44-62-43-21-6-4-2-1-3-5-20-41-61-42-22-19-24-46-35-36-49-38-37-47-27-23-28-48-39-40-55(46)57(49)56(47)48/h7-18,23,25-40,54H,1-6,19-22,24,41-45H2
InChIKeyYJMIQKRWUZERHC-UHFFFAOYSA-N
MW851.14 g/mol
LogP14.30
Rot. Bonds26

About [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate

[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate (PubChem CID 87827841) has the molecular formula C59H62O5 and a molecular weight of 851.14 g/mol. Its IUPAC name is [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate
PubChem CID87827841
Molecular FormulaC59H62O5
Molecular Weight851.14 g/mol
Exact Mass850.46
IUPAC Name[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate
SMILESO=C(OC(COCCCCCCCCCCOCCCCc1ccc2ccc3cccc4ccc1c2c34)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C59H62O5/c60-58(50-25-11-7-12-26-50)64-54(45-63-59(51-29-13-8-14-30-51,52-31-15-9-16-32-52)53-33-17-10-18-34-53)44-62-43-21-6-4-2-1-3-5-20-41-61-42-22-19-24-46-35-36-49-38-37-47-27-23-28-48-39-40-55(46)57(49)56(47)48/h7-18,23,25-40,54H,1-6,19-22,24,41-45H2
InChIKeyYJMIQKRWUZERHC-UHFFFAOYSA-N
XLogP14.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate?
The IUPAC name of [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate (CID 87827841) is [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate.
What is the SMILES notation for [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate?
The canonical SMILES for [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate is O=C(OC(COCCCCCCCCCCOCCCCc1ccc2ccc3cccc4ccc1c2c34)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate?
The InChIKey is YJMIQKRWUZERHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62O5/c60-58(50-25-11-7-12-26-50)64-54(45-63-59(51-29-13-8-14-30-51,52-31-15-9-16-32-52)53-33-17-10-18-34-53)44-62-43-21-6-4-2-1-3-5-20-41-61-42-22-19-24-46-35-36-49-38-37-47-27-23-28-48-39-40-55(46)57(49)56(47)48/h7-18,23,25-40,54H,1-6,19-22,24,41-45H2.
What are the key properties of [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate?
[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate has a molecular weight of 851.14 g/mol, XLogP of 14.30, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate is sourced from PubChem (CID 87827841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).