1-[1-adamantyl(phenyl)phosphoryl]adamantane

C26H35OP — CID 151160531

IUPAC1-[1-adamantyl(phenyl)phosphoryl]adamantane
SMILESO=P(c1ccccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35OP/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26/h1-5,18-23H,6-17H2
InChIKeyNADYQPAONMDZRF-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.61
Rot. Bonds3

About 1-[1-adamantyl(phenyl)phosphoryl]adamantane

1-[1-adamantyl(phenyl)phosphoryl]adamantane (PubChem CID 151160531) has the molecular formula C26H35OP and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[1-adamantyl(phenyl)phosphoryl]adamantane.

Molecular Properties

Compound Name1-[1-adamantyl(phenyl)phosphoryl]adamantane
PubChem CID151160531
Molecular FormulaC26H35OP
Molecular Weight394.54 g/mol
Exact Mass394.24
IUPAC Name1-[1-adamantyl(phenyl)phosphoryl]adamantane
SMILESO=P(c1ccccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35OP/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26/h1-5,18-23H,6-17H2
InChIKeyNADYQPAONMDZRF-UHFFFAOYSA-N
XLogP6.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane?
The IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane (CID 151160531) is 1-[1-adamantyl(phenyl)phosphoryl]adamantane.
What is the SMILES notation for 1-[1-adamantyl(phenyl)phosphoryl]adamantane?
The canonical SMILES for 1-[1-adamantyl(phenyl)phosphoryl]adamantane is O=P(c1ccccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-adamantyl(phenyl)phosphoryl]adamantane?
The InChIKey is NADYQPAONMDZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35OP/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26/h1-5,18-23H,6-17H2.
What are the key properties of 1-[1-adamantyl(phenyl)phosphoryl]adamantane?
1-[1-adamantyl(phenyl)phosphoryl]adamantane has a molecular weight of 394.54 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl(phenyl)phosphoryl]adamantane is sourced from PubChem (CID 151160531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).