4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid

C39H27O6P — CID 162398820

IUPAC4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(P(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H27O6P/c40-37(41)31-7-1-25(2-8-31)28-13-19-34(20-14-28)46(35-21-15-29(16-22-35)26-3-9-32(10-4-26)38(42)43)36-23-17-30(18-24-36)27-5-11-33(12-6-27)39(44)45/h1-24H,(H,40,41)(H,42,43)(H,44,45)
InChIKeyVHYYKHNNXOEVNG-UHFFFAOYSA-N
MW622.61 g/mol
LogP7.54
Rot. Bonds9

About 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid

4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid (PubChem CID 162398820) has the molecular formula C39H27O6P and a molecular weight of 622.61 g/mol. Its IUPAC name is 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid
PubChem CID162398820
Molecular FormulaC39H27O6P
Molecular Weight622.61 g/mol
Exact Mass622.15
IUPAC Name4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(P(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H27O6P/c40-37(41)31-7-1-25(2-8-31)28-13-19-34(20-14-28)46(35-21-15-29(16-22-35)26-3-9-32(10-4-26)38(42)43)36-23-17-30(18-24-36)27-5-11-33(12-6-27)39(44)45/h1-24H,(H,40,41)(H,42,43)(H,44,45)
InChIKeyVHYYKHNNXOEVNG-UHFFFAOYSA-N
XLogP7.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
terephthalic acid
CID 160582437
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
bis(1,1'-biphenyl);carbonic acid;bis(triphenylphosphane)
CID 173130885
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid?
The IUPAC name of 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid (CID 162398820) is 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid?
The canonical SMILES for 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(P(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid?
The InChIKey is VHYYKHNNXOEVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27O6P/c40-37(41)31-7-1-25(2-8-31)28-13-19-34(20-14-28)46(35-21-15-29(16-22-35)26-3-9-32(10-4-26)38(42)43)36-23-17-30(18-24-36)27-5-11-33(12-6-27)39(44)45/h1-24H,(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid?
4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid has a molecular weight of 622.61 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid is sourced from PubChem (CID 162398820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).