2-adamantyl dibenzyl phosphate

C24H29O4P — CID 102280168

IUPAC2-adamantyl dibenzyl phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H29O4P/c25-29(26-16-18-7-3-1-4-8-18,27-17-19-9-5-2-6-10-19)28-24-22-12-20-11-21(14-22)15-23(24)13-20/h1-10,20-24H,11-17H2
InChIKeyBGZCMDIZMYQABM-UHFFFAOYSA-N
MW412.47 g/mol
LogP6.37
Rot. Bonds8

About 2-adamantyl dibenzyl phosphate

2-adamantyl dibenzyl phosphate (PubChem CID 102280168) has the molecular formula C24H29O4P and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-adamantyl dibenzyl phosphate.

Molecular Properties

Compound Name2-adamantyl dibenzyl phosphate
PubChem CID102280168
Molecular FormulaC24H29O4P
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name2-adamantyl dibenzyl phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H29O4P/c25-29(26-16-18-7-3-1-4-8-18,27-17-19-9-5-2-6-10-19)28-24-22-12-20-11-21(14-22)15-23(24)13-20/h1-10,20-24H,11-17H2
InChIKeyBGZCMDIZMYQABM-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl dibenzyl phosphate?
The IUPAC name of 2-adamantyl dibenzyl phosphate (CID 102280168) is 2-adamantyl dibenzyl phosphate.
What is the SMILES notation for 2-adamantyl dibenzyl phosphate?
The canonical SMILES for 2-adamantyl dibenzyl phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl dibenzyl phosphate?
The InChIKey is BGZCMDIZMYQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29O4P/c25-29(26-16-18-7-3-1-4-8-18,27-17-19-9-5-2-6-10-19)28-24-22-12-20-11-21(14-22)15-23(24)13-20/h1-10,20-24H,11-17H2.
What are the key properties of 2-adamantyl dibenzyl phosphate?
2-adamantyl dibenzyl phosphate has a molecular weight of 412.47 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl dibenzyl phosphate is sourced from PubChem (CID 102280168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).