tris(4-nonylphenol);phosphoric acid

C45H75O7P — CID 71361187

IUPACtris(4-nonylphenol);phosphoric acid
SMILESCCCCCCCCCc1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.O=P(O)(O)O
InChIInChI=1S/3C15H24O.H3O4P/c3*1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-5(2,3)4/h3*10-13,16H,2-9H2,1H3;(H3,1,2,3,4)
InChIKeyAZUZMVMQCAQYGT-UHFFFAOYSA-N
MW759.06 g/mol
LogP13.13
Rot. Bonds24

About tris(4-nonylphenol);phosphoric acid

tris(4-nonylphenol);phosphoric acid (PubChem CID 71361187) has the molecular formula C45H75O7P and a molecular weight of 759.06 g/mol. Its IUPAC name is tris(4-nonylphenol);phosphoric acid.

Molecular Properties

Compound Nametris(4-nonylphenol);phosphoric acid
PubChem CID71361187
Molecular FormulaC45H75O7P
Molecular Weight759.06 g/mol
Exact Mass758.53
IUPAC Nametris(4-nonylphenol);phosphoric acid
SMILESCCCCCCCCCc1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.O=P(O)(O)O
InChIInChI=1S/3C15H24O.H3O4P/c3*1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-5(2,3)4/h3*10-13,16H,2-9H2,1H3;(H3,1,2,3,4)
InChIKeyAZUZMVMQCAQYGT-UHFFFAOYSA-N
XLogP13.13
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.06
LogP ≤ 513.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
2-hydroxyethyl dihydrogen phosphate;4-octylphenol
CID 170173418
(4-pentadecylphenyl)phosphonic acid
CID 68995736
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195

Frequently Asked Questions

What is the IUPAC name of tris(4-nonylphenol);phosphoric acid?
The IUPAC name of tris(4-nonylphenol);phosphoric acid (CID 71361187) is tris(4-nonylphenol);phosphoric acid.
What is the SMILES notation for tris(4-nonylphenol);phosphoric acid?
The canonical SMILES for tris(4-nonylphenol);phosphoric acid is CCCCCCCCCc1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.O=P(O)(O)O.
What is the InChIKey of tris(4-nonylphenol);phosphoric acid?
The InChIKey is AZUZMVMQCAQYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H24O.H3O4P/c3*1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-5(2,3)4/h3*10-13,16H,2-9H2,1H3;(H3,1,2,3,4).
What are the key properties of tris(4-nonylphenol);phosphoric acid?
tris(4-nonylphenol);phosphoric acid has a molecular weight of 759.06 g/mol, XLogP of 13.13, 24 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-nonylphenol);phosphoric acid is sourced from PubChem (CID 71361187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).