1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane

C33H39O2P — CID 135074926

IUPAC1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane
SMILESCOc1ccc2ccccc2c1C#CP(=O)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H39O2P/c1-35-31-7-6-28-4-2-3-5-29(28)30(31)8-9-36(34,32-16-22-10-23(17-32)12-24(11-22)18-32)33-19-25-13-26(20-33)15-27(14-25)21-33/h2-7,22-27H,10-21H2,1H3
InChIKeyLDNPIKHNWVSDHA-UHFFFAOYSA-N
MW498.65 g/mol
LogP8.46
Rot. Bonds3

About 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane

1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane (PubChem CID 135074926) has the molecular formula C33H39O2P and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane.

Molecular Properties

Compound Name1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane
PubChem CID135074926
Molecular FormulaC33H39O2P
Molecular Weight498.65 g/mol
Exact Mass498.27
IUPAC Name1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane
SMILESCOc1ccc2ccccc2c1C#CP(=O)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H39O2P/c1-35-31-7-6-28-4-2-3-5-29(28)30(31)8-9-36(34,32-16-22-10-23(17-32)12-24(11-22)18-32)33-19-25-13-26(20-33)15-27(14-25)21-33/h2-7,22-27H,10-21H2,1H3
InChIKeyLDNPIKHNWVSDHA-UHFFFAOYSA-N
XLogP8.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane?
The IUPAC name of 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane (CID 135074926) is 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane.
What is the SMILES notation for 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane?
The canonical SMILES for 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane is COc1ccc2ccccc2c1C#CP(=O)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane?
The InChIKey is LDNPIKHNWVSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39O2P/c1-35-31-7-6-28-4-2-3-5-29(28)30(31)8-9-36(34,32-16-22-10-23(17-32)12-24(11-22)18-32)33-19-25-13-26(20-33)15-27(14-25)21-33/h2-7,22-27H,10-21H2,1H3.
What are the key properties of 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane?
1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane has a molecular weight of 498.65 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl-[2-(2-methoxynaphthalen-1-yl)ethynyl]phosphoryl]adamantane is sourced from PubChem (CID 135074926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).