1-bromo-3-(4-diphenylphosphorylphenyl)adamantane

C28H28BrOP — CID 158364084

IUPAC1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C28H28BrOP/c29-28-18-21-15-22(19-28)17-27(16-21,20-28)23-11-13-26(14-12-23)31(30,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,21-22H,15-20H2
InChIKeyUNYBIHRIRDSWNH-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.31
Rot. Bonds4

About 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane

1-bromo-3-(4-diphenylphosphorylphenyl)adamantane (PubChem CID 158364084) has the molecular formula C28H28BrOP and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane.

Molecular Properties

Compound Name1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
PubChem CID158364084
Molecular FormulaC28H28BrOP
Molecular Weight491.41 g/mol
Exact Mass490.11
IUPAC Name1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C28H28BrOP/c29-28-18-21-15-22(19-28)17-27(16-21,20-28)23-11-13-26(14-12-23)31(30,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,21-22H,15-20H2
InChIKeyUNYBIHRIRDSWNH-UHFFFAOYSA-N
XLogP6.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane?
The IUPAC name of 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane (CID 158364084) is 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane.
What is the SMILES notation for 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane?
The canonical SMILES for 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane is O=P(c1ccccc1)(c1ccccc1)c1ccc(C23CC4CC(CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane?
The InChIKey is UNYBIHRIRDSWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrOP/c29-28-18-21-15-22(19-28)17-27(16-21,20-28)23-11-13-26(14-12-23)31(30,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,21-22H,15-20H2.
What are the key properties of 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane?
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane has a molecular weight of 491.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-diphenylphosphorylphenyl)adamantane is sourced from PubChem (CID 158364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).