2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium

C42H40N2P2+2 — CID 98159896

IUPAC2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium
SMILESC[C@H]1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H40N2P2/c1-35-34-42(46(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43-44(35)32-33-45(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,35H,32-34H2,1H3/q+2/t35-/m0/s1
InChIKeyUDOFCYVNFNWPEN-DHUJRADRSA-N
MW634.74 g/mol
LogP7.38
Rot. Bonds10

About 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium

2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium (PubChem CID 98159896) has the molecular formula C42H40N2P2+2 and a molecular weight of 634.74 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium
PubChem CID98159896
Molecular FormulaC42H40N2P2+2
Molecular Weight634.74 g/mol
Exact Mass634.27
IUPAC Name2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium
SMILESC[C@H]1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H40N2P2/c1-35-34-42(46(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43-44(35)32-33-45(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,35H,32-34H2,1H3/q+2/t35-/m0/s1
InChIKeyUDOFCYVNFNWPEN-DHUJRADRSA-N
XLogP7.38
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium?
The IUPAC name of 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium (CID 98159896) is 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium is C[C@H]1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium?
The InChIKey is UDOFCYVNFNWPEN-DHUJRADRSA-N. The full InChI is InChI=1S/C42H40N2P2/c1-35-34-42(46(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43-44(35)32-33-45(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,35H,32-34H2,1H3/q+2/t35-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium?
2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium has a molecular weight of 634.74 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-5-triphenylphosphaniumyl-3,4-dihydropyrazol-2-yl]ethyl-triphenylphosphanium is sourced from PubChem (CID 98159896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).