[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate

C36H51O4P — CID 18698880

IUPAC[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate
SMILESCCCCCCCCCc1ccccc1-c1cccc(OP(=O)(O)O)c1-c1ccccc1CCCCCCCCC
InChIInChI=1S/C36H51O4P/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)34-28-21-29-35(40-41(37,38)39)36(34)33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-21,24-29H,3-16,22-23H2,1-2H3,(H2,37,38,39)
InChIKeyIDSIBMRGJWXASO-UHFFFAOYSA-N
MW578.77 g/mol
LogP11.08
Rot. Bonds20

About [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate

[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate (PubChem CID 18698880) has the molecular formula C36H51O4P and a molecular weight of 578.77 g/mol. Its IUPAC name is [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate
PubChem CID18698880
Molecular FormulaC36H51O4P
Molecular Weight578.77 g/mol
Exact Mass578.35
IUPAC Name[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate
SMILESCCCCCCCCCc1ccccc1-c1cccc(OP(=O)(O)O)c1-c1ccccc1CCCCCCCCC
InChIInChI=1S/C36H51O4P/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)34-28-21-29-35(40-41(37,38)39)36(34)33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-21,24-29H,3-16,22-23H2,1-2H3,(H2,37,38,39)
InChIKeyIDSIBMRGJWXASO-UHFFFAOYSA-N
XLogP11.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 511.08
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

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CID 122612109
(2-nonylphenyl) dihydrogen phosphate
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CID 173327470
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
2-(2-dodecylphenyl)-3-nonylphenol
CID 174697962
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
CID 150964075
[2,3-di(nonyl)phenoxy] dihydrogen phosphate
CID 88692553
1-(2-icosylphenoxy)ethyl dihydrogen phosphate
CID 122612545
bis(2-heptylphenyl) phosphate;zinc
CID 140565321

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate (CID 18698880) is [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate is CCCCCCCCCc1ccccc1-c1cccc(OP(=O)(O)O)c1-c1ccccc1CCCCCCCCC.
What is the InChIKey of [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate?
The InChIKey is IDSIBMRGJWXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51O4P/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)34-28-21-29-35(40-41(37,38)39)36(34)33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-21,24-29H,3-16,22-23H2,1-2H3,(H2,37,38,39).
What are the key properties of [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate?
[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate has a molecular weight of 578.77 g/mol, XLogP of 11.08, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 18698880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).