tris(2-adamantyl) phosphate

C30H45O4P — CID 22670585

IUPACtris(2-adamantyl) phosphate
SMILESO=P(OC1C2CC3CC(C2)CC1C3)(OC1C2CC3CC(C2)CC1C3)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H45O4P/c31-35(32-28-22-4-16-1-17(6-22)7-23(28)5-16,33-29-24-8-18-2-19(10-24)11-25(29)9-18)34-30-26-12-20-3-21(14-26)15-27(30)13-20/h16-30H,1-15H2
InChIKeyGGTJIYIJAKPJTQ-UHFFFAOYSA-N
MW500.66 g/mol
LogP7.62
Rot. Bonds6

About tris(2-adamantyl) phosphate

tris(2-adamantyl) phosphate (PubChem CID 22670585) has the molecular formula C30H45O4P and a molecular weight of 500.66 g/mol. Its IUPAC name is tris(2-adamantyl) phosphate.

Molecular Properties

Compound Nametris(2-adamantyl) phosphate
PubChem CID22670585
Molecular FormulaC30H45O4P
Molecular Weight500.66 g/mol
Exact Mass500.31
IUPAC Nametris(2-adamantyl) phosphate
SMILESO=P(OC1C2CC3CC(C2)CC1C3)(OC1C2CC3CC(C2)CC1C3)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H45O4P/c31-35(32-28-22-4-16-1-17(6-22)7-23(28)5-16,33-29-24-8-18-2-19(10-24)11-25(29)9-18)34-30-26-12-20-3-21(14-26)15-27(30)13-20/h16-30H,1-15H2
InChIKeyGGTJIYIJAKPJTQ-UHFFFAOYSA-N
XLogP7.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.62
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 tris(2-adamantyl) phosphate?
The IUPAC name of tris(2-adamantyl) phosphate (CID 22670585) is tris(2-adamantyl) phosphate.
What is the SMILES notation for tris(2-adamantyl) phosphate?
The canonical SMILES for tris(2-adamantyl) phosphate is O=P(OC1C2CC3CC(C2)CC1C3)(OC1C2CC3CC(C2)CC1C3)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of tris(2-adamantyl) phosphate?
The InChIKey is GGTJIYIJAKPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45O4P/c31-35(32-28-22-4-16-1-17(6-22)7-23(28)5-16,33-29-24-8-18-2-19(10-24)11-25(29)9-18)34-30-26-12-20-3-21(14-26)15-27(30)13-20/h16-30H,1-15H2.
What are the key properties of tris(2-adamantyl) phosphate?
tris(2-adamantyl) phosphate has a molecular weight of 500.66 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-adamantyl) phosphate is sourced from PubChem (CID 22670585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).