(2-octylphenyl)methyl-triphenylphosphanium

C33H38P+ — CID 90019944

IUPAC(2-octylphenyl)methyl-triphenylphosphanium
SMILESCCCCCCCCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38P/c1-2-3-4-5-6-10-19-29-20-17-18-21-30(29)28-34(31-22-11-7-12-23-31,32-24-13-8-14-25-32)33-26-15-9-16-27-33/h7-9,11-18,20-27H,2-6,10,19,28H2,1H3/q+1
InChIKeyBJYKUNWVYJBQKE-UHFFFAOYSA-N
MW465.64 g/mol
LogP8.08
Rot. Bonds12

About (2-octylphenyl)methyl-triphenylphosphanium

(2-octylphenyl)methyl-triphenylphosphanium (PubChem CID 90019944) has the molecular formula C33H38P+ and a molecular weight of 465.64 g/mol. Its IUPAC name is (2-octylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(2-octylphenyl)methyl-triphenylphosphanium
PubChem CID90019944
Molecular FormulaC33H38P+
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Name(2-octylphenyl)methyl-triphenylphosphanium
SMILESCCCCCCCCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38P/c1-2-3-4-5-6-10-19-29-20-17-18-21-30(29)28-34(31-22-11-7-12-23-31,32-24-13-8-14-25-32)33-26-15-9-16-27-33/h7-9,11-18,20-27H,2-6,10,19,28H2,1H3/q+1
InChIKeyBJYKUNWVYJBQKE-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
1,2-dihexylbenzene;hydrate
CID 172833093
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175114821
carbonic acid;1,2-dihexylbenzene
CID 174444225
(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-ethyl-2-henicosylbenzene
CID 141174443

Frequently Asked Questions

What is the IUPAC name of (2-octylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (2-octylphenyl)methyl-triphenylphosphanium (CID 90019944) is (2-octylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (2-octylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (2-octylphenyl)methyl-triphenylphosphanium is CCCCCCCCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-octylphenyl)methyl-triphenylphosphanium?
The InChIKey is BJYKUNWVYJBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38P/c1-2-3-4-5-6-10-19-29-20-17-18-21-30(29)28-34(31-22-11-7-12-23-31,32-24-13-8-14-25-32)33-26-15-9-16-27-33/h7-9,11-18,20-27H,2-6,10,19,28H2,1H3/q+1.
What are the key properties of (2-octylphenyl)methyl-triphenylphosphanium?
(2-octylphenyl)methyl-triphenylphosphanium has a molecular weight of 465.64 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 90019944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).