2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid

C33H39O5P — CID 175082704

IUPAC2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid
SMILESO=P(O)(O)O.Oc1ccc(-c2ccccc2)c(CCCCCCCCCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H36O.H3O4P/c34-32-26-25-30(28-20-12-7-13-21-28)31(33(32)29-22-14-8-15-23-29)24-16-5-3-1-2-4-9-17-27-18-10-6-11-19-27;1-5(2,3)4/h6-8,10-15,18-23,25-26,34H,1-5,9,16-17,24H2;(H3,1,2,3,4)
InChIKeyCAGOPJBNOSGEOB-UHFFFAOYSA-N
MW546.64 g/mol
LogP8.31
Rot. Bonds12

About 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid

2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid (PubChem CID 175082704) has the molecular formula C33H39O5P and a molecular weight of 546.64 g/mol. Its IUPAC name is 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid.

Molecular Properties

Compound Name2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid
PubChem CID175082704
Molecular FormulaC33H39O5P
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid
SMILESO=P(O)(O)O.Oc1ccc(-c2ccccc2)c(CCCCCCCCCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H36O.H3O4P/c34-32-26-25-30(28-20-12-7-13-21-28)31(33(32)29-22-14-8-15-23-29)24-16-5-3-1-2-4-9-17-27-18-10-6-11-19-27;1-5(2,3)4/h6-8,10-15,18-23,25-26,34H,1-5,9,16-17,24H2;(H3,1,2,3,4)
InChIKeyCAGOPJBNOSGEOB-UHFFFAOYSA-N
XLogP8.31
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 58.31
H-Bond Donors ≤ 54
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

2,4-diphenyl-3-(9-phenylnonyl)phenol
CID 175082705
2-phenyl-3-(9-phenylnonyl)benzene-1,4-diol
CID 175071172
3-decyl-4-ethyl-2-phenylphenol
CID 66867433
2-hexyl-4-phenylbenzene-1,3-diol
CID 23109189
4-[9-(4-hydroxy-3-phenylphenyl)nonyl]-2-phenylphenol
CID 70422254
4-[6-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol
CID 139679162
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate
CID 22481171
3-butyl-2-methyl-4-phenylphenol
CID 68552702
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
12-phenyldodecyl dihydrogen phosphate
CID 70388670

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid?
The IUPAC name of 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid (CID 175082704) is 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid.
What is the SMILES notation for 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid?
The canonical SMILES for 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid is O=P(O)(O)O.Oc1ccc(-c2ccccc2)c(CCCCCCCCCc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid?
The InChIKey is CAGOPJBNOSGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O.H3O4P/c34-32-26-25-30(28-20-12-7-13-21-28)31(33(32)29-22-14-8-15-23-29)24-16-5-3-1-2-4-9-17-27-18-10-6-11-19-27;1-5(2,3)4/h6-8,10-15,18-23,25-26,34H,1-5,9,16-17,24H2;(H3,1,2,3,4).
What are the key properties of 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid?
2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid has a molecular weight of 546.64 g/mol, XLogP of 8.31, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-3-(9-phenylnonyl)phenol;phosphoric acid is sourced from PubChem (CID 175082704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).