bis(3-tert-butyl-1-adamantyl)phosphane

C28H47P — CID 90990902

IUPACbis(3-tert-butyl-1-adamantyl)phosphane
SMILESCC(C)(C)C12CC3CC(CC(PC45CC6CC(C4)CC(C(C)(C)C)(C6)C5)(C3)C1)C2
InChIInChI=1S/C28H47P/c1-23(2,3)25-9-19-7-20(10-25)14-27(13-19,17-25)29-28-15-21-8-22(16-28)12-26(11-21,18-28)24(4,5)6/h19-22,29H,7-18H2,1-6H3
InChIKeyPBLMJIJTKUPTLJ-UHFFFAOYSA-N
MW414.66 g/mol
LogP8.44
Rot. Bonds2

About bis(3-tert-butyl-1-adamantyl)phosphane

bis(3-tert-butyl-1-adamantyl)phosphane (PubChem CID 90990902) has the molecular formula C28H47P and a molecular weight of 414.66 g/mol. Its IUPAC name is bis(3-tert-butyl-1-adamantyl)phosphane.

Molecular Properties

Compound Namebis(3-tert-butyl-1-adamantyl)phosphane
PubChem CID90990902
Molecular FormulaC28H47P
Molecular Weight414.66 g/mol
Exact Mass414.34
IUPAC Namebis(3-tert-butyl-1-adamantyl)phosphane
SMILESCC(C)(C)C12CC3CC(CC(PC45CC6CC(C4)CC(C(C)(C)C)(C6)C5)(C3)C1)C2
InChIInChI=1S/C28H47P/c1-23(2,3)25-9-19-7-20(10-25)14-27(13-19,17-25)29-28-15-21-8-22(16-28)12-26(11-21,18-28)24(4,5)6/h19-22,29H,7-18H2,1-6H3
InChIKeyPBLMJIJTKUPTLJ-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyladamantan-1-ol
CID 59863856
(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
CID 11806605
1-tert-butyl-3,7-dimethylbicyclo[3.3.1]nonan-3-ol
CID 91108760
acetic acid;1-tert-butyladamantane
CID 66772325
5-tert-butyl-2-azatricyclo[3.3.1.13,7]decane
CID 170386418
2-(3-tricyclo[4.3.1.13,8]undecanyl)propan-2-amine
CID 3010150
2-(1-adamantyl)-N-methylpropan-2-amine
CID 3010141
1,3-bis(tert-butylsulfanyl)adamantane
CID 139318933
2-(1-adamantyl)butan-2-ylphosphane
CID 166806637
1-adamantyl-(3-benzyl-1-adamantyl)phosphane
CID 91006750
1-tert-butyladamantane;2,2,3,3,5,5-hexamethylhexane;2,2,3,3-tetramethylbutane
CID 158656584
1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036

Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-1-adamantyl)phosphane?
The IUPAC name of bis(3-tert-butyl-1-adamantyl)phosphane (CID 90990902) is bis(3-tert-butyl-1-adamantyl)phosphane.
What is the SMILES notation for bis(3-tert-butyl-1-adamantyl)phosphane?
The canonical SMILES for bis(3-tert-butyl-1-adamantyl)phosphane is CC(C)(C)C12CC3CC(CC(PC45CC6CC(C4)CC(C(C)(C)C)(C6)C5)(C3)C1)C2.
What is the InChIKey of bis(3-tert-butyl-1-adamantyl)phosphane?
The InChIKey is PBLMJIJTKUPTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47P/c1-23(2,3)25-9-19-7-20(10-25)14-27(13-19,17-25)29-28-15-21-8-22(16-28)12-26(11-21,18-28)24(4,5)6/h19-22,29H,7-18H2,1-6H3.
What are the key properties of bis(3-tert-butyl-1-adamantyl)phosphane?
bis(3-tert-butyl-1-adamantyl)phosphane has a molecular weight of 414.66 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butyl-1-adamantyl)phosphane is sourced from PubChem (CID 90990902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).