[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide

C40H44BrP — CID 19863171

IUPAC[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide
SMILESCCCCCCCCCc1ccc(-c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C40H44P.BrH/c1-2-3-4-5-6-7-11-18-34-25-29-36(30-26-34)37-31-27-35(28-32-37)33-41(38-19-12-8-13-20-38,39-21-14-9-15-22-39)40-23-16-10-17-24-40;/h8-10,12-17,19-32H,2-7,11,18,33H2,1H3;1H/q+1;/p-1
InChIKeyWAVLKXCJFGARKI-UHFFFAOYSA-M
MW635.67 g/mol
LogP7.14
Rot. Bonds14

About [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide

[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide (PubChem CID 19863171) has the molecular formula C40H44BrP and a molecular weight of 635.67 g/mol. Its IUPAC name is [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide
PubChem CID19863171
Molecular FormulaC40H44BrP
Molecular Weight635.67 g/mol
Exact Mass634.24
IUPAC Name[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide
SMILESCCCCCCCCCc1ccc(-c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C40H44P.BrH/c1-2-3-4-5-6-7-11-18-34-25-29-36(30-26-34)37-31-27-35(28-32-37)33-41(38-19-12-8-13-20-38,39-21-14-9-15-22-39)40-23-16-10-17-24-40;/h8-10,12-17,19-32H,2-7,11,18,33H2,1H3;1H/q+1;/p-1
InChIKeyWAVLKXCJFGARKI-UHFFFAOYSA-M
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 57.14
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

(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175114821
1-pentadecyl-4-phenylbenzene
CID 57166115
6-(4-butylphenyl)hexyl-triphenylphosphanium
CID 129304665
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
(2-octylphenyl)methyl-triphenylphosphanium
CID 90019944
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide (CID 19863171) is [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide is CCCCCCCCCc1ccc(-c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.[Br-].
What is the InChIKey of [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is WAVLKXCJFGARKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H44P.BrH/c1-2-3-4-5-6-7-11-18-34-25-29-36(30-26-34)37-31-27-35(28-32-37)33-41(38-19-12-8-13-20-38,39-21-14-9-15-22-39)40-23-16-10-17-24-40;/h8-10,12-17,19-32H,2-7,11,18,33H2,1H3;1H/q+1;/p-1.
What are the key properties of [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide?
[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 635.67 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 19863171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).