1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane

C34H38N2P2 — CID 23403259

IUPAC1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane
SMILESCC(C1C(C(C)P(c2ccccc2)c2ccccc2)N2CCN1CC2)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2P2/c1-27(37(29-15-7-3-8-16-29)30-17-9-4-10-18-30)33-34(36-25-23-35(33)24-26-36)28(2)38(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-22,27-28,33-34H,23-26H2,1-2H3
InChIKeyWSJWHVUWZAXJSC-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.40
Rot. Bonds8

About 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane

1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane (PubChem CID 23403259) has the molecular formula C34H38N2P2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane.

Molecular Properties

Compound Name1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane
PubChem CID23403259
Molecular FormulaC34H38N2P2
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane
SMILESCC(C1C(C(C)P(c2ccccc2)c2ccccc2)N2CCN1CC2)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2P2/c1-27(37(29-15-7-3-8-16-29)30-17-9-4-10-18-30)33-34(36-25-23-35(33)24-26-36)28(2)38(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-22,27-28,33-34H,23-26H2,1-2H3
InChIKeyWSJWHVUWZAXJSC-UHFFFAOYSA-N
XLogP5.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-diphenylphosphanylethyl)cyclopentyl]ethyl-diphenylphosphane
CID 23403232
[(2R,3R)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane
CID 2724948
[(1S)-1-[(1R,2R)-2-diphenylphosphanylcyclopentyl]ethyl]-diphenylphosphane
CID 141093024
1-[10-(1-diphenylphosphanylethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]ethyl-diphenylphosphane
CID 23403298
cyclopentane;dicyclohexyl-[2-(1-diphenylphosphanylethyl)cyclopentyl]phosphane;iron
CID 155887361
dichlorocobalt;[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane
CID 11364946
dichloronickel;[(2R)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane
CID 88642037
[(1S)-1-(2-tert-butylphosphonoylcyclopentyl)ethyl]-diphenylphosphane
CID 155884992
bis[(1S)-1-cyclopentylethyl]-phenylphosphane
CID 59045088
bis([(2S,4S)-4-diphenylphosphanylpentan-2-yl]-diphenylphosphane);bis(iridium);tetraiodide
CID 11446268
2-diphenylphosphanylpropanoic acid
CID 14902743
(5-diphenylphosphanyl-3,4-diphenylhexan-2-yl)-diphenylphosphane
CID 23403284

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane?
The IUPAC name of 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane (CID 23403259) is 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane.
What is the SMILES notation for 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane?
The canonical SMILES for 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane is CC(C1C(C(C)P(c2ccccc2)c2ccccc2)N2CCN1CC2)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane?
The InChIKey is WSJWHVUWZAXJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2P2/c1-27(37(29-15-7-3-8-16-29)30-17-9-4-10-18-30)33-34(36-25-23-35(33)24-26-36)28(2)38(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-22,27-28,33-34H,23-26H2,1-2H3.
What are the key properties of 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane?
1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane has a molecular weight of 536.64 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-diphenylphosphanylethyl)-1,4-diazabicyclo[2.2.2]octan-2-yl]ethyl-diphenylphosphane is sourced from PubChem (CID 23403259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).