6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium

C41H38O3P+ — CID 71450347

IUPAC6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
SMILESO=C1C(Cc2ccccc2)=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C41H38O3P/c42-39-36-27-15-16-28-37(36)40(43)41(38(39)31-32-19-7-3-8-20-32)44-29-17-1-2-18-30-45(33-21-9-4-10-22-33,34-23-11-5-12-24-34)35-25-13-6-14-26-35/h3-16,19-28H,1-2,17-18,29-31H2/q+1
InChIKeyWBMMVRGIJGTNFU-UHFFFAOYSA-N
MW609.73 g/mol
LogP8.13
Rot. Bonds13

About 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium

6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium (PubChem CID 71450347) has the molecular formula C41H38O3P+ and a molecular weight of 609.73 g/mol. Its IUPAC name is 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
PubChem CID71450347
Molecular FormulaC41H38O3P+
Molecular Weight609.73 g/mol
Exact Mass609.26
IUPAC Name6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
SMILESO=C1C(Cc2ccccc2)=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C41H38O3P/c42-39-36-27-15-16-28-37(36)40(43)41(38(39)31-32-19-7-3-8-20-32)44-29-17-1-2-18-30-45(33-21-9-4-10-22-33,34-23-11-5-12-24-34)35-25-13-6-14-26-35/h3-16,19-28H,1-2,17-18,29-31H2/q+1
InChIKeyWBMMVRGIJGTNFU-UHFFFAOYSA-N
XLogP8.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
The IUPAC name of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium (CID 71450347) is 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium.
What is the SMILES notation for 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
The canonical SMILES for 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium is O=C1C(Cc2ccccc2)=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
The InChIKey is WBMMVRGIJGTNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O3P/c42-39-36-27-15-16-28-37(36)40(43)41(38(39)31-32-19-7-3-8-20-32)44-29-17-1-2-18-30-45(33-21-9-4-10-22-33,34-23-11-5-12-24-34)35-25-13-6-14-26-35/h3-16,19-28H,1-2,17-18,29-31H2/q+1.
What are the key properties of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium has a molecular weight of 609.73 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium is sourced from PubChem (CID 71450347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).