tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium

C36H46N4P+ — CID 171770394

IUPACtritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
SMILESCC(C)(C)[P+](C1=CCNN1c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H46N4P/c1-34(2,3)41(35(4,5)6,36(7,8)9)30-25-26-37-40(30)33-31(27-19-13-10-14-20-27)38-39(29-23-17-12-18-24-29)32(33)28-21-15-11-16-22-28/h10-25,37H,26H2,1-9H3/q+1
InChIKeyMBJOMHXUGPSWAW-UHFFFAOYSA-N
MW565.77 g/mol
LogP9.79
Rot. Bonds5

About tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium

tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium (PubChem CID 171770394) has the molecular formula C36H46N4P+ and a molecular weight of 565.77 g/mol. Its IUPAC name is tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium.

Molecular Properties

Compound Nametritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
PubChem CID171770394
Molecular FormulaC36H46N4P+
Molecular Weight565.77 g/mol
Exact Mass565.35
IUPAC Nametritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
SMILESCC(C)(C)[P+](C1=CCNN1c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H46N4P/c1-34(2,3)41(35(4,5)6,36(7,8)9)30-25-26-37-40(30)33-31(27-19-13-10-14-20-27)38-39(29-23-17-12-18-24-29)32(33)28-21-15-11-16-22-28/h10-25,37H,26H2,1-9H3/q+1
InChIKeyMBJOMHXUGPSWAW-UHFFFAOYSA-N
XLogP9.79
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.77
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
CID 171770395
1,3,5-triphenyl-4-pyrazol-1-ylpyrazole
CID 57355521
tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium
CID 161242789
4-methoxy-1,3,5-triphenylpyrazole
CID 21489465
1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 101449994
4-(4-chloropyrazol-1-yl)-1,3,5-triphenylpyrazole
CID 177309742
3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
CID 178201630
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
4-[4-(2-methylpropyl)-1,3-diphenylpyrazol-5-yl]phenol
CID 135430134
dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
CID 53430914
4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584
3-methyl-4,6-diphenylpyrazolo[4,5-d][1,2]oxazole
CID 86154193

Frequently Asked Questions

What is the IUPAC name of tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
The IUPAC name of tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium (CID 171770394) is tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium.
What is the SMILES notation for tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
The canonical SMILES for tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium is CC(C)(C)[P+](C1=CCNN1c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
The InChIKey is MBJOMHXUGPSWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4P/c1-34(2,3)41(35(4,5)6,36(7,8)9)30-25-26-37-40(30)33-31(27-19-13-10-14-20-27)38-39(29-23-17-12-18-24-29)32(33)28-21-15-11-16-22-28/h10-25,37H,26H2,1-9H3/q+1.
What are the key properties of tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium has a molecular weight of 565.77 g/mol, XLogP of 9.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium is sourced from PubChem (CID 171770394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).