(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile

C24H36NP — CID 11314683

IUPAC(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36NP/c1-16(14-25)15-26(23-8-17-2-18(9-23)4-19(3-17)10-23)24-11-20-5-21(12-24)7-22(6-20)13-24/h16-22H,2-13,15H2,1H3/t16-,17?,18?,19?,20?,21?,22?,23?,24?,26?/m0/s1
InChIKeyBOPRFQJWFZMMJK-XUKZRRQTSA-N
MW369.53 g/mol
LogP6.57
Rot. Bonds4

About (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile

(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile (PubChem CID 11314683) has the molecular formula C24H36NP and a molecular weight of 369.53 g/mol. Its IUPAC name is (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile
PubChem CID11314683
Molecular FormulaC24H36NP
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36NP/c1-16(14-25)15-26(23-8-17-2-18(9-23)4-19(3-17)10-23)24-11-20-5-21(12-24)7-22(6-20)13-24/h16-22H,2-13,15H2,1H3/t16-,17?,18?,19?,20?,21?,22?,23?,24?,26?/m0/s1
InChIKeyBOPRFQJWFZMMJK-XUKZRRQTSA-N
XLogP6.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.57
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 (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile (CID 11314683) is (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile is C[C@@H](C#N)CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile?
The InChIKey is BOPRFQJWFZMMJK-XUKZRRQTSA-N. The full InChI is InChI=1S/C24H36NP/c1-16(14-25)15-26(23-8-17-2-18(9-23)4-19(3-17)10-23)24-11-20-5-21(12-24)7-22(6-20)13-24/h16-22H,2-13,15H2,1H3/t16-,17?,18?,19?,20?,21?,22?,23?,24?,26?/m0/s1.
What are the key properties of (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile?
(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile has a molecular weight of 369.53 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile is sourced from PubChem (CID 11314683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).