tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate

C72H114N3O7P — CID 156692939

IUPACtris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
SMILESCCCCCCc1ccc(CCCCCCCCC(=O)N2CC(OP(=O)(OC3CN(C(=O)CCCCCCCCc4ccc(CCCCCC)cc4)C3)OC3CN(C(=O)CCCCCCCCc4ccc(CCCCCC)cc4)C3)C2)cc1
InChIInChI=1S/C72H114N3O7P/c1-4-7-10-25-34-61-43-49-64(50-44-61)37-28-19-13-16-22-31-40-70(76)73-55-67(56-73)80-83(79,81-68-57-74(58-68)71(77)41-32-23-17-14-20-29-38-65-51-45-62(46-52-65)35-26-11-8-5-2)82-69-59-75(60-69)72(78)42-33-24-18-15-21-30-39-66-53-47-63(48-54-66)36-27-12-9-6-3/h43-54,67-69H,4-42,55-60H2,1-3H3
InChIKeyHJNKOBHDBSPUPD-UHFFFAOYSA-N
MW1164.69 g/mol
LogP18.07
Rot. Bonds48

About tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate

tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate (PubChem CID 156692939) has the molecular formula C72H114N3O7P and a molecular weight of 1164.69 g/mol. Its IUPAC name is tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate.

Molecular Properties

Compound Nametris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
PubChem CID156692939
Molecular FormulaC72H114N3O7P
Molecular Weight1164.69 g/mol
Exact Mass1163.84
IUPAC Nametris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
SMILESCCCCCCc1ccc(CCCCCCCCC(=O)N2CC(OP(=O)(OC3CN(C(=O)CCCCCCCCc4ccc(CCCCCC)cc4)C3)OC3CN(C(=O)CCCCCCCCc4ccc(CCCCCC)cc4)C3)C2)cc1
InChIInChI=1S/C72H114N3O7P/c1-4-7-10-25-34-61-43-49-64(50-44-61)37-28-19-13-16-22-31-40-70(76)73-55-67(56-73)80-83(79,81-68-57-74(58-68)71(77)41-32-23-17-14-20-29-38-65-51-45-62(46-52-65)35-26-11-8-5-2)82-69-59-75(60-69)72(78)42-33-24-18-15-21-30-39-66-53-47-63(48-54-66)36-27-12-9-6-3/h43-54,67-69H,4-42,55-60H2,1-3H3
InChIKeyHJNKOBHDBSPUPD-UHFFFAOYSA-N
XLogP18.07
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.69
LogP ≤ 518.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate 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

[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate
CID 168720797
tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
CID 156692816
tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium
CID 169006227
[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
CID 156692809
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate
CID 156692829
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
4-(4-hexylphenyl)butan-2-one
CID 67820742
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
(4-pentadecylphenyl)phosphonic acid
CID 68995736
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763

Frequently Asked Questions

What is the IUPAC name of tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate?
The IUPAC name of tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate (CID 156692939) is tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate.
What is the SMILES notation for tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate?
The canonical SMILES for tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate is CCCCCCc1ccc(CCCCCCCCC(=O)N2CC(OP(=O)(OC3CN(C(=O)CCCCCCCCc4ccc(CCCCCC)cc4)C3)OC3CN(C(=O)CCCCCCCCc4ccc(CCCCCC)cc4)C3)C2)cc1.
What is the InChIKey of tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate?
The InChIKey is HJNKOBHDBSPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H114N3O7P/c1-4-7-10-25-34-61-43-49-64(50-44-61)37-28-19-13-16-22-31-40-70(76)73-55-67(56-73)80-83(79,81-68-57-74(58-68)71(77)41-32-23-17-14-20-29-38-65-51-45-62(46-52-65)35-26-11-8-5-2)82-69-59-75(60-69)72(78)42-33-24-18-15-21-30-39-66-53-47-63(48-54-66)36-27-12-9-6-3/h43-54,67-69H,4-42,55-60H2,1-3H3.
What are the key properties of tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate?
tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate has a molecular weight of 1164.69 g/mol, XLogP of 18.07, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate is sourced from PubChem (CID 156692939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).