1-adamantyl-(3-benzyl-1-adamantyl)phosphane

C27H37P — CID 91006750

IUPAC1-adamantyl-(3-benzyl-1-adamantyl)phosphane
SMILESc1ccc(CC23CC4CC(C2)CC(PC25CC6CC(CC(C6)C2)C5)(C4)C3)cc1
InChIInChI=1S/C27H37P/c1-2-4-19(5-3-1)10-25-11-23-9-24(12-25)17-27(16-23,18-25)28-26-13-20-6-21(14-26)8-22(7-20)15-26/h1-5,20-24,28H,6-18H2
InChIKeyRRIBLHTTYIATPK-UHFFFAOYSA-N
MW392.57 g/mol
LogP7.22
Rot. Bonds4

About 1-adamantyl-(3-benzyl-1-adamantyl)phosphane

1-adamantyl-(3-benzyl-1-adamantyl)phosphane (PubChem CID 91006750) has the molecular formula C27H37P and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-adamantyl-(3-benzyl-1-adamantyl)phosphane.

Molecular Properties

Compound Name1-adamantyl-(3-benzyl-1-adamantyl)phosphane
PubChem CID91006750
Molecular FormulaC27H37P
Molecular Weight392.57 g/mol
Exact Mass392.26
IUPAC Name1-adamantyl-(3-benzyl-1-adamantyl)phosphane
SMILESc1ccc(CC23CC4CC(C2)CC(PC25CC6CC(CC(C6)C2)C5)(C4)C3)cc1
InChIInChI=1S/C27H37P/c1-2-4-19(5-3-1)10-25-11-23-9-24(12-25)17-27(16-23,18-25)28-26-13-20-6-21(14-26)8-22(7-20)15-26/h1-5,20-24,28H,6-18H2
InChIKeyRRIBLHTTYIATPK-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 57.22
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

2-(1-adamantyl)-N-benzylacetamide
CID 3560004
N-benzyl-2-(3-phenyl-1-adamantyl)acetamide
CID 2953915
1-benzyl-2-methoxyadamantane
CID 133064939
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
2-(1-adamantylmethyl)pyridine
CID 584969
1-(1-adamantyl)-2-phenylethanamine
CID 63416547
N-benzyl-2-(3-dichlorophosphoryl-1-adamantyl)acetamide
CID 4149625
(4-benzyl-5-azoniatricyclo[4.2.2.11,4]undecan-5-ylidene)azanide
CID 87740940
N-benzyl-N-prop-2-ynyladamantan-1-amine
CID 86288978
3-(1-adamantyl)-2-phenylsulfanylpropanoic acid
CID 57371555
1-(2-trityloxybut-3-enyl)adamantane
CID 163614947
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
CID 174594523

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3-benzyl-1-adamantyl)phosphane?
The IUPAC name of 1-adamantyl-(3-benzyl-1-adamantyl)phosphane (CID 91006750) is 1-adamantyl-(3-benzyl-1-adamantyl)phosphane.
What is the SMILES notation for 1-adamantyl-(3-benzyl-1-adamantyl)phosphane?
The canonical SMILES for 1-adamantyl-(3-benzyl-1-adamantyl)phosphane is c1ccc(CC23CC4CC(C2)CC(PC25CC6CC(CC(C6)C2)C5)(C4)C3)cc1.
What is the InChIKey of 1-adamantyl-(3-benzyl-1-adamantyl)phosphane?
The InChIKey is RRIBLHTTYIATPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37P/c1-2-4-19(5-3-1)10-25-11-23-9-24(12-25)17-27(16-23,18-25)28-26-13-20-6-21(14-26)8-22(7-20)15-26/h1-5,20-24,28H,6-18H2.
What are the key properties of 1-adamantyl-(3-benzyl-1-adamantyl)phosphane?
1-adamantyl-(3-benzyl-1-adamantyl)phosphane has a molecular weight of 392.57 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3-benzyl-1-adamantyl)phosphane is sourced from PubChem (CID 91006750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).