[2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium

C48H52N2P2+2 — CID 99736897

IUPAC[2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium
SMILESC[C@@H]1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C48H52N2P2/c1-38-46(2,3)45(51(39-26-14-8-15-27-39,40-28-16-9-17-29-40)41-30-18-10-19-31-41)49-50(38)47(4,5)48(6,7)52(42-32-20-11-21-33-42,43-34-22-12-23-35-43)44-36-24-13-25-37-44/h8-38H,1-7H3/q+2/t38-/m0/s1
InChIKeyVBDIDCWENZNWIZ-LHEWISCISA-N
MW718.91 g/mol
LogP9.58
Rot. Bonds10

About [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium

[2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium (PubChem CID 99736897) has the molecular formula C48H52N2P2+2 and a molecular weight of 718.91 g/mol. Its IUPAC name is [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium
PubChem CID99736897
Molecular FormulaC48H52N2P2+2
Molecular Weight718.91 g/mol
Exact Mass718.36
IUPAC Name[2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium
SMILESC[C@@H]1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C48H52N2P2/c1-38-46(2,3)45(51(39-26-14-8-15-27-39,40-28-16-9-17-29-40)41-30-18-10-19-31-41)49-50(38)47(4,5)48(6,7)52(42-32-20-11-21-33-42,43-34-22-12-23-35-43)44-36-24-13-25-37-44/h8-38H,1-7H3/q+2/t38-/m0/s1
InChIKeyVBDIDCWENZNWIZ-LHEWISCISA-N
XLogP9.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.91
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium?
The IUPAC name of [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium (CID 99736897) is [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium.
What is the SMILES notation for [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium?
The canonical SMILES for [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium is C[C@@H]1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C.
What is the InChIKey of [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium?
The InChIKey is VBDIDCWENZNWIZ-LHEWISCISA-N. The full InChI is InChI=1S/C48H52N2P2/c1-38-46(2,3)45(51(39-26-14-8-15-27-39,40-28-16-9-17-29-40)41-30-18-10-19-31-41)49-50(38)47(4,5)48(6,7)52(42-32-20-11-21-33-42,43-34-22-12-23-35-43)44-36-24-13-25-37-44/h8-38H,1-7H3/q+2/t38-/m0/s1.
What are the key properties of [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium?
[2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium has a molecular weight of 718.91 g/mol, XLogP of 9.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-[(3S)-3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl]butan-2-yl]-triphenylphosphanium is sourced from PubChem (CID 99736897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).