1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane

C46H50O2Se2 — CID 87929939

IUPAC1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane
SMILESc1ccc(COc2cc([Se][Se]c3ccc(C45CC6CC(CC(C6)C4)C5)c(OCc4ccccc4)c3)ccc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C46H50O2Se2/c1-3-7-31(8-4-1)29-47-43-21-39(11-13-41(43)45-23-33-15-34(24-45)17-35(16-33)25-45)49-50-40-12-14-42(44(22-40)48-30-32-9-5-2-6-10-32)46-26-36-18-37(27-46)20-38(19-36)28-46/h1-14,21-22,33-38H,15-20,23-30H2
InChIKeyQFJAQQPJPJGCNQ-UHFFFAOYSA-N
MW792.82 g/mol
LogP9.05
Rot. Bonds11

About 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane

1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane (PubChem CID 87929939) has the molecular formula C46H50O2Se2 and a molecular weight of 792.82 g/mol. Its IUPAC name is 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane.

Molecular Properties

Compound Name1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane
PubChem CID87929939
Molecular FormulaC46H50O2Se2
Molecular Weight792.82 g/mol
Exact Mass794.21
IUPAC Name1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane
SMILESc1ccc(COc2cc([Se][Se]c3ccc(C45CC6CC(CC(C6)C4)C5)c(OCc4ccccc4)c3)ccc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C46H50O2Se2/c1-3-7-31(8-4-1)29-47-43-21-39(11-13-41(43)45-23-33-15-34(24-45)17-35(16-33)25-45)49-50-40-12-14-42(44(22-40)48-30-32-9-5-2-6-10-32)46-26-36-18-37(27-46)20-38(19-36)28-46/h1-14,21-22,33-38H,15-20,23-30H2
InChIKeyQFJAQQPJPJGCNQ-UHFFFAOYSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.82
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane?
The IUPAC name of 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane (CID 87929939) is 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane.
What is the SMILES notation for 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane?
The canonical SMILES for 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane is c1ccc(COc2cc([Se][Se]c3ccc(C45CC6CC(CC(C6)C4)C5)c(OCc4ccccc4)c3)ccc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane?
The InChIKey is QFJAQQPJPJGCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O2Se2/c1-3-7-31(8-4-1)29-47-43-21-39(11-13-41(43)45-23-33-15-34(24-45)17-35(16-33)25-45)49-50-40-12-14-42(44(22-40)48-30-32-9-5-2-6-10-32)46-26-36-18-37(27-46)20-38(19-36)28-46/h1-14,21-22,33-38H,15-20,23-30H2.
What are the key properties of 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane?
1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane has a molecular weight of 792.82 g/mol, XLogP of 9.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane is sourced from PubChem (CID 87929939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).