[diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid

C35H29N2O3P — CID 22315060

IUPAC[diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid
SMILESO=P(O)(O)C(c1ccccc1)(c1ccccc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H29N2O3P/c38-41(39,40)35(31-22-12-4-13-23-31,32-24-14-5-15-25-32)33-26-37(27-36-33)34(28-16-6-1-7-17-28,29-18-8-2-9-19-29)30-20-10-3-11-21-30/h1-27H,(H2,38,39,40)
InChIKeyCEIVWDLZLVBALJ-UHFFFAOYSA-N
MW556.60 g/mol
LogP7.19
Rot. Bonds8

About [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid

[diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid (PubChem CID 22315060) has the molecular formula C35H29N2O3P and a molecular weight of 556.60 g/mol. Its IUPAC name is [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid.

Molecular Properties

Compound Name[diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid
PubChem CID22315060
Molecular FormulaC35H29N2O3P
Molecular Weight556.60 g/mol
Exact Mass556.19
IUPAC Name[diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid
SMILESO=P(O)(O)C(c1ccccc1)(c1ccccc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H29N2O3P/c38-41(39,40)35(31-22-12-4-13-23-31,32-24-14-5-15-25-32)33-26-37(27-36-33)34(28-16-6-1-7-17-28,29-18-8-2-9-19-29)30-20-10-3-11-21-30/h1-27H,(H2,38,39,40)
InChIKeyCEIVWDLZLVBALJ-UHFFFAOYSA-N
XLogP7.19
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 57.19
H-Bond Donors ≤ 52
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 [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid?
The IUPAC name of [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid (CID 22315060) is [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid.
What is the SMILES notation for [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid?
The canonical SMILES for [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid is O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid?
The InChIKey is CEIVWDLZLVBALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2O3P/c38-41(39,40)35(31-22-12-4-13-23-31,32-24-14-5-15-25-32)33-26-37(27-36-33)34(28-16-6-1-7-17-28,29-18-8-2-9-19-29)30-20-10-3-11-21-30/h1-27H,(H2,38,39,40).
What are the key properties of [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid?
[diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid has a molecular weight of 556.60 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-(1-tritylimidazol-4-yl)methyl]phosphonic acid is sourced from PubChem (CID 22315060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).