2-[bis(1-adamantyl)phosphanyl]aniline

C26H36NP — CID 127262751

IUPAC2-[bis(1-adamantyl)phosphanyl]aniline
SMILESNc1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36NP/c27-23-3-1-2-4-24(23)28(25-11-17-5-18(12-25)7-19(6-17)13-25)26-14-20-8-21(15-26)10-22(9-20)16-26/h1-4,17-22H,5-16,27H2
InChIKeyNYEHVIMDLLFHMA-UHFFFAOYSA-N
MW393.56 g/mol
LogP6.31
Rot. Bonds3

About 2-[bis(1-adamantyl)phosphanyl]aniline

2-[bis(1-adamantyl)phosphanyl]aniline (PubChem CID 127262751) has the molecular formula C26H36NP and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[bis(1-adamantyl)phosphanyl]aniline.

Molecular Properties

Compound Name2-[bis(1-adamantyl)phosphanyl]aniline
PubChem CID127262751
Molecular FormulaC26H36NP
Molecular Weight393.56 g/mol
Exact Mass393.26
IUPAC Name2-[bis(1-adamantyl)phosphanyl]aniline
SMILESNc1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36NP/c27-23-3-1-2-4-24(23)28(25-11-17-5-18(12-25)7-19(6-17)13-25)26-14-20-8-21(15-26)10-22(9-20)16-26/h1-4,17-22H,5-16,27H2
InChIKeyNYEHVIMDLLFHMA-UHFFFAOYSA-N
XLogP6.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-adamantyl)phosphanyl]aniline?
The IUPAC name of 2-[bis(1-adamantyl)phosphanyl]aniline (CID 127262751) is 2-[bis(1-adamantyl)phosphanyl]aniline.
What is the SMILES notation for 2-[bis(1-adamantyl)phosphanyl]aniline?
The canonical SMILES for 2-[bis(1-adamantyl)phosphanyl]aniline is Nc1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[bis(1-adamantyl)phosphanyl]aniline?
The InChIKey is NYEHVIMDLLFHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NP/c27-23-3-1-2-4-24(23)28(25-11-17-5-18(12-25)7-19(6-17)13-25)26-14-20-8-21(15-26)10-22(9-20)16-26/h1-4,17-22H,5-16,27H2.
What are the key properties of 2-[bis(1-adamantyl)phosphanyl]aniline?
2-[bis(1-adamantyl)phosphanyl]aniline has a molecular weight of 393.56 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-adamantyl)phosphanyl]aniline is sourced from PubChem (CID 127262751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).