4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid

C25H20O8P2 — CID 170897746

IUPAC4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(P(=O)(O)O)cc3)cc(-c3ccc(P(=O)(O)O)cc3)c2)cc1
InChIInChI=1S/C25H20O8P2/c26-25(27)19-3-1-16(2-4-19)20-13-21(17-5-9-23(10-6-17)34(28,29)30)15-22(14-20)18-7-11-24(12-8-18)35(31,32)33/h1-15H,(H,26,27)(H2,28,29,30)(H2,31,32,33)
InChIKeyWHNVJPSHXKPYSH-UHFFFAOYSA-N
MW510.38 g/mol
LogP3.99
Rot. Bonds6

About 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid

4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid (PubChem CID 170897746) has the molecular formula C25H20O8P2 and a molecular weight of 510.38 g/mol. Its IUPAC name is 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
PubChem CID170897746
Molecular FormulaC25H20O8P2
Molecular Weight510.38 g/mol
Exact Mass510.06
IUPAC Name4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(P(=O)(O)O)cc3)cc(-c3ccc(P(=O)(O)O)cc3)c2)cc1
InChIInChI=1S/C25H20O8P2/c26-25(27)19-3-1-16(2-4-19)20-13-21(17-5-9-23(10-6-17)34(28,29)30)15-22(14-20)18-7-11-24(12-8-18)35(31,32)33/h1-15H,(H,26,27)(H2,28,29,30)(H2,31,32,33)
InChIKeyWHNVJPSHXKPYSH-UHFFFAOYSA-N
XLogP3.99
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
CID 22140387
oxophosphane;terephthalic acid
CID 175391404
terephthalic acid
CID 160582437
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]phosphonic acid
CID 69002653
4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 135326305
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
3-(4-carboxyphenyl)benzoic acid
CID 11550488
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid?
The IUPAC name of 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid (CID 170897746) is 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(P(=O)(O)O)cc3)cc(-c3ccc(P(=O)(O)O)cc3)c2)cc1.
What is the InChIKey of 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid?
The InChIKey is WHNVJPSHXKPYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O8P2/c26-25(27)19-3-1-16(2-4-19)20-13-21(17-5-9-23(10-6-17)34(28,29)30)15-22(14-20)18-7-11-24(12-8-18)35(31,32)33/h1-15H,(H,26,27)(H2,28,29,30)(H2,31,32,33).
What are the key properties of 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid?
4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid has a molecular weight of 510.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid is sourced from PubChem (CID 170897746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).