1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene

C27H27IN2 — CID 139124936

IUPAC1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene
SMILESC1CN2CCN1CC2.IC#CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15I.C6H12N2/c22-17-16-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2-8-5-3-7(1)4-6-8/h1-15H;1-6H2
InChIKeyLMPKEPROEAWJGJ-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.03
Rot. Bonds3

About 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene

1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene (PubChem CID 139124936) has the molecular formula C27H27IN2 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene
PubChem CID139124936
Molecular FormulaC27H27IN2
Molecular Weight506.43 g/mol
Exact Mass506.12
IUPAC Name1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene
SMILESC1CN2CCN1CC2.IC#CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15I.C6H12N2/c22-17-16-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2-8-5-3-7(1)4-6-8/h1-15H;1-6H2
InChIKeyLMPKEPROEAWJGJ-UHFFFAOYSA-N
XLogP5.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene (CID 139124936) is 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene is C1CN2CCN1CC2.IC#CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene?
The InChIKey is LMPKEPROEAWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15I.C6H12N2/c22-17-16-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2-8-5-3-7(1)4-6-8/h1-15H;1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene?
1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene has a molecular weight of 506.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;(3-iodo-1,1-diphenylprop-2-ynyl)benzene is sourced from PubChem (CID 139124936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).