[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium

C84H138P+ — CID 10796462

IUPAC[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
SMILESCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C84H138P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-74-81-85(82-75-68-65-69-76-82,83-77-70-66-71-78-83)84-79-72-67-73-80-84/h6-7,18-19,30-31,42-43,54-55,65-73,75-80H,2-5,8-17,20-29,32-41,44-53,56-64,74,81H2,1H3/q+1/b7-6+,19-18+,31-30+,43-42+,55-54+
InChIKeyPRZSZJBOQCZJFP-UETFFGQHSA-N
MW1179.00 g/mol
LogP27.85
Rot. Bonds63

About [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium

[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium (PubChem CID 10796462) has the molecular formula C84H138P+ and a molecular weight of 1179.00 g/mol. Its IUPAC name is [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
PubChem CID10796462
Molecular FormulaC84H138P+
Molecular Weight1179.00 g/mol
Exact Mass1178.05
IUPAC Name[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
SMILESCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C84H138P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-74-81-85(82-75-68-65-69-76-82,83-77-70-66-71-78-83)84-79-72-67-73-80-84/h6-7,18-19,30-31,42-43,54-55,65-73,75-80H,2-5,8-17,20-29,32-41,44-53,56-64,74,81H2,1H3/q+1/b7-6+,19-18+,31-30+,43-42+,55-54+
InChIKeyPRZSZJBOQCZJFP-UETFFGQHSA-N
XLogP27.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds63
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.00
LogP ≤ 527.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium with MolForge

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Related Compounds

triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990
[(E)-pentadec-4-enyl]-triphenylphosphanium iodide
CID 10698794
hexyl(triphenyl)phosphanium
CID 2724570
dodecyl(triphenyl)phosphanium iodide
CID 22245251
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709
[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
CID 175312604
[(6E,12E)-nonadeca-6,12,18-trienyl]-triphenylphosphanium
CID 101375603
nonyl(triphenyl)phosphanium;trichlorozinc(1-)
CID 19420228

Frequently Asked Questions

What is the IUPAC name of [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium?
The IUPAC name of [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium (CID 10796462) is [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium.
What is the SMILES notation for [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium?
The canonical SMILES for [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium is CCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCC/C=C/CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium?
The InChIKey is PRZSZJBOQCZJFP-UETFFGQHSA-N. The full InChI is InChI=1S/C84H138P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-74-81-85(82-75-68-65-69-76-82,83-77-70-66-71-78-83)84-79-72-67-73-80-84/h6-7,18-19,30-31,42-43,54-55,65-73,75-80H,2-5,8-17,20-29,32-41,44-53,56-64,74,81H2,1H3/q+1/b7-6+,19-18+,31-30+,43-42+,55-54+.
What are the key properties of [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium?
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium has a molecular weight of 1179.00 g/mol, XLogP of 27.85, 63 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium is sourced from PubChem (CID 10796462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).