butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium

C82H58O2S — CID 158412118

IUPACbutanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium
SMILESCCCC(=O)[O-].c1ccc([S+](c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C78H51S.C4H8O2/c1-2-34-60(35-3-1)79(77-73(69-44-18-30-54-24-6-12-38-63(54)69)48-58(67-42-16-28-52-22-4-10-36-61(52)67)49-74(77)70-45-19-31-55-25-7-13-39-64(55)70)78-75(71-46-20-32-56-26-8-14-40-65(56)71)50-59(68-43-17-29-53-23-5-11-37-62(53)68)51-76(78)72-47-21-33-57-27-9-15-41-66(57)72;1-2-3-4(5)6/h1-51H;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyGZLCKZHDCROKNK-UHFFFAOYSA-M
MW1107.43 g/mol
LogP21.24
Rot. Bonds11

About butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium

butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium (PubChem CID 158412118) has the molecular formula C82H58O2S and a molecular weight of 1107.43 g/mol. Its IUPAC name is butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium.

Molecular Properties

Compound Namebutanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium
PubChem CID158412118
Molecular FormulaC82H58O2S
Molecular Weight1107.43 g/mol
Exact Mass1106.42
IUPAC Namebutanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium
SMILESCCCC(=O)[O-].c1ccc([S+](c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C78H51S.C4H8O2/c1-2-34-60(35-3-1)79(77-73(69-44-18-30-54-24-6-12-38-63(54)69)48-58(67-42-16-28-52-22-4-10-36-61(52)67)49-74(77)70-45-19-31-55-25-7-13-39-64(55)70)78-75(71-46-20-32-56-26-8-14-40-65(56)71)50-59(68-43-17-29-53-23-5-11-37-62(53)68)51-76(78)72-47-21-33-57-27-9-15-41-66(57)72;1-2-3-4(5)6/h1-51H;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyGZLCKZHDCROKNK-UHFFFAOYSA-M
XLogP21.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.43
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 161461983
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CID 158828025
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butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
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CID 158869247
phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate
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butanoate;tetraphenylphosphanium
CID 146567473
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
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CID 173415846
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CID 173023243

Frequently Asked Questions

What is the IUPAC name of butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium?
The IUPAC name of butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium (CID 158412118) is butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium.
What is the SMILES notation for butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium?
The canonical SMILES for butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium is CCCC(=O)[O-].c1ccc([S+](c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1.
What is the InChIKey of butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium?
The InChIKey is GZLCKZHDCROKNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C78H51S.C4H8O2/c1-2-34-60(35-3-1)79(77-73(69-44-18-30-54-24-6-12-38-63(54)69)48-58(67-42-16-28-52-22-4-10-36-61(52)67)49-74(77)70-45-19-31-55-25-7-13-39-64(55)70)78-75(71-46-20-32-56-26-8-14-40-65(56)71)50-59(68-43-17-29-53-23-5-11-37-62(53)68)51-76(78)72-47-21-33-57-27-9-15-41-66(57)72;1-2-3-4(5)6/h1-51H;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium?
butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium has a molecular weight of 1107.43 g/mol, XLogP of 21.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium is sourced from PubChem (CID 158412118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).