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

C40H50N4P+ — CID 171770395

IUPACtert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
SMILESCC(C)(C)[P+](C1=CCNN1c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C40H50N4P/c1-40(2,3)45(34-25-15-7-16-26-34,35-27-17-8-18-28-35)36-29-30-41-44(36)39-37(31-19-9-4-10-20-31)42-43(33-23-13-6-14-24-33)38(39)32-21-11-5-12-22-32/h4-6,9-14,19-24,29,34-35,41H,7-8,15-18,25-28,30H2,1-3H3/q+1
InChIKeyWVNLOXPLPMWKFT-UHFFFAOYSA-N
MW617.84 g/mol
LogP10.85
Rot. Bonds7

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

tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium (PubChem CID 171770395) has the molecular formula C40H50N4P+ and a molecular weight of 617.84 g/mol. Its IUPAC name is tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium.

Molecular Properties

Compound Nametert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
PubChem CID171770395
Molecular FormulaC40H50N4P+
Molecular Weight617.84 g/mol
Exact Mass617.38
IUPAC Nametert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
SMILESCC(C)(C)[P+](C1=CCNN1c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C40H50N4P/c1-40(2,3)45(34-25-15-7-16-26-34,35-27-17-8-18-28-35)36-29-30-41-44(36)39-37(31-19-9-4-10-20-31)42-43(33-23-13-6-14-24-33)38(39)32-21-11-5-12-22-32/h4-6,9-14,19-24,29,34-35,41H,7-8,15-18,25-28,30H2,1-3H3/q+1
InChIKeyWVNLOXPLPMWKFT-UHFFFAOYSA-N
XLogP10.85
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium
CID 171770394
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
dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
CID 53430914
4-cyclohexyl-1,5-diphenyl-3-(4-phenylphenyl)pyrazole
CID 134910224
1,3,5-triphenyl-4-pyrazol-1-ylpyrazole
CID 57355521
butane;carbanide;tris(chloropalladium(1+));tris(dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium);propane;propylbenzene
CID 157364745
4-methoxy-1,3,5-triphenylpyrazole
CID 21489465
4-(4-chloropyrazol-1-yl)-1,3,5-triphenylpyrazole
CID 177309742
1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 101449994
3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
CID 178201630
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
5-methyl-1,3-diphenyl-4,5-dihydrobenzo[g]indazole
CID 12713181

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
The IUPAC name of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium (CID 171770395) is tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium.
What is the SMILES notation for tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
The canonical SMILES for tert-butyl-dicyclohexyl-[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)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
The InChIKey is WVNLOXPLPMWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4P/c1-40(2,3)45(34-25-15-7-16-26-34,35-27-17-8-18-28-35)36-29-30-41-44(36)39-37(31-19-9-4-10-20-31)42-43(33-23-13-6-14-24-33)38(39)32-21-11-5-12-22-32/h4-6,9-14,19-24,29,34-35,41H,7-8,15-18,25-28,30H2,1-3H3/q+1.
What are the key properties of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium?
tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium has a molecular weight of 617.84 g/mol, XLogP of 10.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)-1,5-dihydropyrazol-3-yl]phosphanium is sourced from PubChem (CID 171770395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).