2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane

C38H38N4 — CID 101473928

IUPAC2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(N2C3CCC(CC3)N2c2ccccc2)cc1)c1ccc(N2C3CCC(CC3)N2c2ccccc2)cc1
InChIInChI=1S/C38H38N4/c1-3-7-31(8-4-1)39-35-21-25-37(26-22-35)41(39)33-17-13-29(14-18-33)11-12-30-15-19-34(20-16-30)42-38-27-23-36(24-28-38)40(42)32-9-5-2-6-10-32/h1-10,13-20,35-38H,21-28H2
InChIKeyXBLSYXRXRZWKGL-UHFFFAOYSA-N
MW550.75 g/mol
LogP8.19
Rot. Bonds4

About 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane

2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane (PubChem CID 101473928) has the molecular formula C38H38N4 and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
PubChem CID101473928
Molecular FormulaC38H38N4
Molecular Weight550.75 g/mol
Exact Mass550.31
IUPAC Name2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(N2C3CCC(CC3)N2c2ccccc2)cc1)c1ccc(N2C3CCC(CC3)N2c2ccccc2)cc1
InChIInChI=1S/C38H38N4/c1-3-7-31(8-4-1)39-35-21-25-37(26-22-35)41(39)33-17-13-29(14-18-33)11-12-30-15-19-34(20-16-30)42-38-27-23-36(24-28-38)40(42)32-9-5-2-6-10-32/h1-10,13-20,35-38H,21-28H2
InChIKeyXBLSYXRXRZWKGL-UHFFFAOYSA-N
XLogP8.19
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane with MolForge

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
CID 134106632
(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 132541243
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-[4-(2-phenylethynyl)phenyl]pyrrolidine-2-carboxamide
CID 142766812
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole
CID 152636229
3-cyclopropyl-1-phenylimidazolidine-2,4-dione
CID 62700804
1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline
CID 91312759
5-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-ol
CID 171432789

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane (CID 101473928) is 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane is C(#Cc1ccc(N2C3CCC(CC3)N2c2ccccc2)cc1)c1ccc(N2C3CCC(CC3)N2c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane?
The InChIKey is XBLSYXRXRZWKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4/c1-3-7-31(8-4-1)39-35-21-25-37(26-22-35)41(39)33-17-13-29(14-18-33)11-12-30-15-19-34(20-16-30)42-38-27-23-36(24-28-38)40(42)32-9-5-2-6-10-32/h1-10,13-20,35-38H,21-28H2.
What are the key properties of 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane?
2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane has a molecular weight of 550.75 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 101473928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).