[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate

C30H47O4P — CID 22481171

IUPAC[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate
SMILESCCCCCCCCCc1c(OP(=O)(O)O)ccc(-c2ccccc2)c1CCCCCCCCC
InChIInChI=1S/C30H47O4P/c1-3-5-7-9-11-13-18-22-28-27(26-20-16-15-17-21-26)24-25-30(34-35(31,32)33)29(28)23-19-14-12-10-8-6-4-2/h15-17,20-21,24-25H,3-14,18-19,22-23H2,1-2H3,(H2,31,32,33)
InChIKeyCQXDFOBAMMQRQM-UHFFFAOYSA-N
MW502.68 g/mol
LogP9.41
Rot. Bonds19

About [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate

[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate (PubChem CID 22481171) has the molecular formula C30H47O4P and a molecular weight of 502.68 g/mol. Its IUPAC name is [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate
PubChem CID22481171
Molecular FormulaC30H47O4P
Molecular Weight502.68 g/mol
Exact Mass502.32
IUPAC Name[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate
SMILESCCCCCCCCCc1c(OP(=O)(O)O)ccc(-c2ccccc2)c1CCCCCCCCC
InChIInChI=1S/C30H47O4P/c1-3-5-7-9-11-13-18-22-28-27(26-20-16-15-17-21-26)24-25-30(34-35(31,32)33)29(28)23-19-14-12-10-8-6-4-2/h15-17,20-21,24-25H,3-14,18-19,22-23H2,1-2H3,(H2,31,32,33)
InChIKeyCQXDFOBAMMQRQM-UHFFFAOYSA-N
XLogP9.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenyl-2,3-dipropylphenyl) dihydrogen phosphate
CID 139623826
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate
CID 18698880
2-hexyl-4-phenylbenzene-1,3-diol
CID 23109189
ethoxyethane;(2-phenylphenyl) dihydrogen phosphate
CID 67681230
(2-phenylphenyl) dihydrogen phosphate
CID 19371408
1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
CID 70527839

Frequently Asked Questions

What is the IUPAC name of [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate?
The IUPAC name of [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate (CID 22481171) is [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate is CCCCCCCCCc1c(OP(=O)(O)O)ccc(-c2ccccc2)c1CCCCCCCCC.
What is the InChIKey of [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate?
The InChIKey is CQXDFOBAMMQRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47O4P/c1-3-5-7-9-11-13-18-22-28-27(26-20-16-15-17-21-26)24-25-30(34-35(31,32)33)29(28)23-19-14-12-10-8-6-4-2/h15-17,20-21,24-25H,3-14,18-19,22-23H2,1-2H3,(H2,31,32,33).
What are the key properties of [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate?
[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate has a molecular weight of 502.68 g/mol, XLogP of 9.41, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate is sourced from PubChem (CID 22481171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).