diethyl (3-phenanthren-9-ylphenyl) phosphate

C24H23O4P — CID 54542518

IUPACdiethyl (3-phenanthren-9-ylphenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1cccc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C24H23O4P/c1-3-26-29(25,27-4-2)28-20-12-9-11-18(16-20)24-17-19-10-5-6-13-21(19)22-14-7-8-15-23(22)24/h5-17H,3-4H2,1-2H3
InChIKeyZEFSNLPXFBOICA-UHFFFAOYSA-N
MW406.42 g/mol
LogP7.22
Rot. Bonds7

About diethyl (3-phenanthren-9-ylphenyl) phosphate

diethyl (3-phenanthren-9-ylphenyl) phosphate (PubChem CID 54542518) has the molecular formula C24H23O4P and a molecular weight of 406.42 g/mol. Its IUPAC name is diethyl (3-phenanthren-9-ylphenyl) phosphate.

Molecular Properties

Compound Namediethyl (3-phenanthren-9-ylphenyl) phosphate
PubChem CID54542518
Molecular FormulaC24H23O4P
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Namediethyl (3-phenanthren-9-ylphenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1cccc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C24H23O4P/c1-3-26-29(25,27-4-2)28-20-12-9-11-18(16-20)24-17-19-10-5-6-13-21(19)22-14-7-8-15-23(22)24/h5-17H,3-4H2,1-2H3
InChIKeyZEFSNLPXFBOICA-UHFFFAOYSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl) diethyl phosphate
CID 86127632
diethyl (3-nitrophenyl) phosphate
CID 521179
7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene
CID 163810228
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174221177
9-[4-(3-dimethylphosphorylphenyl)naphthalen-1-yl]phenanthrene
CID 140947012
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
3-phenanthren-9-yl-N-phenylaniline
CID 134376612
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
diethyl [3-[(E)-2-pyridin-4-ylethenyl]phenyl] phosphate
CID 125496991
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938

Frequently Asked Questions

What is the IUPAC name of diethyl (3-phenanthren-9-ylphenyl) phosphate?
The IUPAC name of diethyl (3-phenanthren-9-ylphenyl) phosphate (CID 54542518) is diethyl (3-phenanthren-9-ylphenyl) phosphate.
What is the SMILES notation for diethyl (3-phenanthren-9-ylphenyl) phosphate?
The canonical SMILES for diethyl (3-phenanthren-9-ylphenyl) phosphate is CCOP(=O)(OCC)Oc1cccc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of diethyl (3-phenanthren-9-ylphenyl) phosphate?
The InChIKey is ZEFSNLPXFBOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O4P/c1-3-26-29(25,27-4-2)28-20-12-9-11-18(16-20)24-17-19-10-5-6-13-21(19)22-14-7-8-15-23(22)24/h5-17H,3-4H2,1-2H3.
What are the key properties of diethyl (3-phenanthren-9-ylphenyl) phosphate?
diethyl (3-phenanthren-9-ylphenyl) phosphate has a molecular weight of 406.42 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3-phenanthren-9-ylphenyl) phosphate is sourced from PubChem (CID 54542518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).