2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole

C32H39N2O4P — CID 10098964

IUPAC2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole
SMILESCCOP(=O)(CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)OCC
InChIInChI=1S/C32H39N2O4P/c1-3-37-39(35,38-4-2)26-18-7-5-6-17-25-36-32-33-30(27-19-11-8-12-20-27)31(28-21-13-9-14-22-28)34(32)29-23-15-10-16-24-29/h8-16,19-24H,3-7,17-18,25-26H2,1-2H3
InChIKeyBARNAHOWRVURRB-UHFFFAOYSA-N
MW546.65 g/mol
LogP8.80
Rot. Bonds16

About 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole

2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole (PubChem CID 10098964) has the molecular formula C32H39N2O4P and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole.

Molecular Properties

Compound Name2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole
PubChem CID10098964
Molecular FormulaC32H39N2O4P
Molecular Weight546.65 g/mol
Exact Mass546.26
IUPAC Name2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole
SMILESCCOP(=O)(CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)OCC
InChIInChI=1S/C32H39N2O4P/c1-3-37-39(35,38-4-2)26-18-7-5-6-17-25-36-32-33-30(27-19-11-8-12-20-27)31(28-21-13-9-14-22-28)34(32)29-23-15-10-16-24-29/h8-16,19-24H,3-7,17-18,25-26H2,1-2H3
InChIKeyBARNAHOWRVURRB-UHFFFAOYSA-N
XLogP8.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Octimibate
CID 65676
Octimibate sodium
CID 23663975
Methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate
CID 13279647
Methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate
CID 13279653
5-(Dimethoxyphosphorylmethyl)-1-(4-fluorophenyl)-2-phenyl-4-propan-2-ylimidazole
CID 14391007
Methoxyphenyl-4,5-diphenyl-1h-imidazole
CID 129883995
6-(1,4,5-Triphenylimidazol-2-yl)oxyhexane-1-sulfonic acid
CID 9848761
Methyl 8-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]octanoate
CID 13279625
Ethyl 4-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]butanoate
CID 13279627
Ethyl 5-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]pentanoate
CID 13279629
6-((1,4,5-Triphenyl-1H-imidazol-2-yl)oxy)hexanoic acid
CID 13279630
Ethyl 6-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]hexanoate
CID 13279631

Frequently Asked Questions

What is the IUPAC name of 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole?
The IUPAC name of 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole (CID 10098964) is 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole.
What is the SMILES notation for 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole?
The canonical SMILES for 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole is CCOP(=O)(CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)OCC.
What is the InChIKey of 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole?
The InChIKey is BARNAHOWRVURRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2O4P/c1-3-37-39(35,38-4-2)26-18-7-5-6-17-25-36-32-33-30(27-19-11-8-12-20-27)31(28-21-13-9-14-22-28)34(32)29-23-15-10-16-24-29/h8-16,19-24H,3-7,17-18,25-26H2,1-2H3.
What are the key properties of 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole?
2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole has a molecular weight of 546.65 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-diethoxyphosphorylheptoxy)-1,4,5-triphenylimidazole is sourced from PubChem (CID 10098964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).