1-(1-adamantyl)ethenyl diphenyl phosphate

C24H27O4P — CID 102084164

IUPAC1-(1-adamantyl)ethenyl diphenyl phosphate
SMILESC=C(OP(=O)(Oc1ccccc1)Oc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27O4P/c1-18(24-15-19-12-20(16-24)14-21(13-19)17-24)26-29(25,27-22-8-4-2-5-9-22)28-23-10-6-3-7-11-23/h2-11,19-21H,1,12-17H2
InChIKeyRBRZMGVQLWQSIF-UHFFFAOYSA-N
MW410.45 g/mol
LogP7.00
Rot. Bonds7

About 1-(1-adamantyl)ethenyl diphenyl phosphate

1-(1-adamantyl)ethenyl diphenyl phosphate (PubChem CID 102084164) has the molecular formula C24H27O4P and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(1-adamantyl)ethenyl diphenyl phosphate.

Molecular Properties

Compound Name1-(1-adamantyl)ethenyl diphenyl phosphate
PubChem CID102084164
Molecular FormulaC24H27O4P
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name1-(1-adamantyl)ethenyl diphenyl phosphate
SMILESC=C(OP(=O)(Oc1ccccc1)Oc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27O4P/c1-18(24-15-19-12-20(16-24)14-21(13-19)17-24)26-29(25,27-22-8-4-2-5-9-22)28-23-10-6-3-7-11-23/h2-11,19-21H,1,12-17H2
InChIKeyRBRZMGVQLWQSIF-UHFFFAOYSA-N
XLogP7.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)ethenyl diphenyl phosphate?
The IUPAC name of 1-(1-adamantyl)ethenyl diphenyl phosphate (CID 102084164) is 1-(1-adamantyl)ethenyl diphenyl phosphate.
What is the SMILES notation for 1-(1-adamantyl)ethenyl diphenyl phosphate?
The canonical SMILES for 1-(1-adamantyl)ethenyl diphenyl phosphate is C=C(OP(=O)(Oc1ccccc1)Oc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)ethenyl diphenyl phosphate?
The InChIKey is RBRZMGVQLWQSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27O4P/c1-18(24-15-19-12-20(16-24)14-21(13-19)17-24)26-29(25,27-22-8-4-2-5-9-22)28-23-10-6-3-7-11-23/h2-11,19-21H,1,12-17H2.
What are the key properties of 1-(1-adamantyl)ethenyl diphenyl phosphate?
1-(1-adamantyl)ethenyl diphenyl phosphate has a molecular weight of 410.45 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)ethenyl diphenyl phosphate is sourced from PubChem (CID 102084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).