[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid

C28H29O9P3 — CID 91175176

IUPAC[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(C(c2ccccc2)(c2ccc(CP(=O)(O)O)cc2)c2ccc(CP(=O)(O)O)cc2)cc1
InChIInChI=1S/C28H29O9P3/c29-38(30,31)18-21-6-12-25(13-7-21)28(24-4-2-1-3-5-24,26-14-8-22(9-15-26)19-39(32,33)34)27-16-10-23(11-17-27)20-40(35,36)37/h1-17H,18-20H2,(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)
InChIKeySSXWXRKBOGWSKZ-UHFFFAOYSA-N
MW602.45 g/mol
LogP5.10
Rot. Bonds10

About [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid

[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid (PubChem CID 91175176) has the molecular formula C28H29O9P3 and a molecular weight of 602.45 g/mol. Its IUPAC name is [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid
PubChem CID91175176
Molecular FormulaC28H29O9P3
Molecular Weight602.45 g/mol
Exact Mass602.10
IUPAC Name[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(C(c2ccccc2)(c2ccc(CP(=O)(O)O)cc2)c2ccc(CP(=O)(O)O)cc2)cc1
InChIInChI=1S/C28H29O9P3/c29-38(30,31)18-21-6-12-25(13-7-21)28(24-4-2-1-3-5-24,26-14-8-22(9-15-26)19-39(32,33)34)27-16-10-23(11-17-27)20-40(35,36)37/h1-17H,18-20H2,(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)
InChIKeySSXWXRKBOGWSKZ-UHFFFAOYSA-N
XLogP5.10
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 55.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid (CID 91175176) is [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(C(c2ccccc2)(c2ccc(CP(=O)(O)O)cc2)c2ccc(CP(=O)(O)O)cc2)cc1.
What is the InChIKey of [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid?
The InChIKey is SSXWXRKBOGWSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O9P3/c29-38(30,31)18-21-6-12-25(13-7-21)28(24-4-2-1-3-5-24,26-14-8-22(9-15-26)19-39(32,33)34)27-16-10-23(11-17-27)20-40(35,36)37/h1-17H,18-20H2,(H2,29,30,31)(H2,32,33,34)(H2,35,36,37).
What are the key properties of [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid?
[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid has a molecular weight of 602.45 g/mol, XLogP of 5.10, 10 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 91175176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).