bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane

C29H47P — CID 68743220

IUPACbis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane
SMILESCC1CCC(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)CC1C
InChIInChI=1S/C29H47P/c1-19-3-4-21(5-20(19)2)18-30(28-12-22-6-23(13-28)8-24(7-22)14-28)29-15-25-9-26(16-29)11-27(10-25)17-29/h19-27H,3-18H2,1-2H3
InChIKeyBEORHZNAKPLIOL-UHFFFAOYSA-N
MW426.67 g/mol
LogP8.48
Rot. Bonds4

About bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane

bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane (PubChem CID 68743220) has the molecular formula C29H47P and a molecular weight of 426.67 g/mol. Its IUPAC name is bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane
PubChem CID68743220
Molecular FormulaC29H47P
Molecular Weight426.67 g/mol
Exact Mass426.34
IUPAC Namebis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane
SMILESCC1CCC(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)CC1C
InChIInChI=1S/C29H47P/c1-19-3-4-21(5-20(19)2)18-30(28-12-22-6-23(13-28)8-24(7-22)14-28)29-15-25-9-26(16-29)11-27(10-25)17-29/h19-27H,3-18H2,1-2H3
InChIKeyBEORHZNAKPLIOL-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane (CID 68743220) is bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane is CC1CCC(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)CC1C.
What is the InChIKey of bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane?
The InChIKey is BEORHZNAKPLIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47P/c1-19-3-4-21(5-20(19)2)18-30(28-12-22-6-23(13-28)8-24(7-22)14-28)29-15-25-9-26(16-29)11-27(10-25)17-29/h19-27H,3-18H2,1-2H3.
What are the key properties of bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane?
bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane has a molecular weight of 426.67 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[(3,4-dimethylcyclohexyl)methyl]phosphane is sourced from PubChem (CID 68743220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).