1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane

C31H46NP — CID 67715813

IUPAC1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane
SMILESCC1CC2CCCC(P(c3ccccc3N3CCCCC3)C34CC5CC(CC(C5)C3)C4)(C1)C2
InChIInChI=1S/C31H46NP/c1-23-14-24-8-7-11-30(18-23,19-24)33(31-20-25-15-26(21-31)17-27(16-25)22-31)29-10-4-3-9-28(29)32-12-5-2-6-13-32/h3-4,9-10,23-27H,2,5-8,11-22H2,1H3
InChIKeyOJGJOEBRYZIKGQ-UHFFFAOYSA-N
MW463.69 g/mol
LogP8.11
Rot. Bonds4

About 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane

1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane (PubChem CID 67715813) has the molecular formula C31H46NP and a molecular weight of 463.69 g/mol. Its IUPAC name is 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane.

Molecular Properties

Compound Name1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane
PubChem CID67715813
Molecular FormulaC31H46NP
Molecular Weight463.69 g/mol
Exact Mass463.34
IUPAC Name1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane
SMILESCC1CC2CCCC(P(c3ccccc3N3CCCCC3)C34CC5CC(CC(C5)C3)C4)(C1)C2
InChIInChI=1S/C31H46NP/c1-23-14-24-8-7-11-30(18-23,19-24)33(31-20-25-15-26(21-31)17-27(16-25)22-31)29-10-4-3-9-28(29)32-12-5-2-6-13-32/h3-4,9-10,23-27H,2,5-8,11-22H2,1H3
InChIKeyOJGJOEBRYZIKGQ-UHFFFAOYSA-N
XLogP8.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane
CID 129101800
2-[bis(1-adamantyl)phosphanyl]aniline
CID 127262751
1-adamantyl-phenyl-piperidin-1-ylphosphane
CID 174986647
(2-piperidin-1-ylphenyl)boronic acid
CID 4192666
1-(2-chlorophenyl)-4-methyl-1,5-diazocane
CID 117014582
methylcyclohexane;1-phenylpiperidine
CID 174582589
1,5-dimethyl-N-(2-pyrrolidin-1-ylphenyl)pyrrolidin-3-amine
CID 81466711
2-(1-adamantyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 2958595
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
1-(2-cyclopropylphenyl)pyrrolidine
CID 155600422
N-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]adamantane-1-carboxamide
CID 46798897
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane?
The IUPAC name of 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane (CID 67715813) is 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane.
What is the SMILES notation for 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane?
The canonical SMILES for 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane is CC1CC2CCCC(P(c3ccccc3N3CCCCC3)C34CC5CC(CC(C5)C3)C4)(C1)C2.
What is the InChIKey of 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane?
The InChIKey is OJGJOEBRYZIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46NP/c1-23-14-24-8-7-11-30(18-23,19-24)33(31-20-25-15-26(21-31)17-27(16-25)22-31)29-10-4-3-9-28(29)32-12-5-2-6-13-32/h3-4,9-10,23-27H,2,5-8,11-22H2,1H3.
What are the key properties of 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane?
1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane has a molecular weight of 463.69 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(2-piperidin-1-ylphenyl)phosphane is sourced from PubChem (CID 67715813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).