2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline

C28H40NP — CID 45278337

IUPAC2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H40NP/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28/h3-6,19-24H,7-18H2,1-2H3
InChIKeyMILNYLCUWRWYBI-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.80
Rot. Bonds4

About 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline

2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline (PubChem CID 45278337) has the molecular formula C28H40NP and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline
PubChem CID45278337
Molecular FormulaC28H40NP
Molecular Weight421.61 g/mol
Exact Mass421.29
IUPAC Name2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H40NP/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28/h3-6,19-24H,7-18H2,1-2H3
InChIKeyMILNYLCUWRWYBI-UHFFFAOYSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline?
The IUPAC name of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline (CID 45278337) is 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline is CN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline?
The InChIKey is MILNYLCUWRWYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40NP/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28/h3-6,19-24H,7-18H2,1-2H3.
What are the key properties of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline?
2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline has a molecular weight of 421.61 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline is sourced from PubChem (CID 45278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).