dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane

C36H39N4P — CID 53430914

IUPACdicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
SMILESc1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C36H39N4P/c1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2
InChIKeyZMENEJKATASVIH-UHFFFAOYSA-N
MW558.71 g/mol
LogP9.16
Rot. Bonds7

About dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane

dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane (PubChem CID 53430914) has the molecular formula C36H39N4P and a molecular weight of 558.71 g/mol. Its IUPAC name is dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
PubChem CID53430914
Molecular FormulaC36H39N4P
Molecular Weight558.71 g/mol
Exact Mass558.29
IUPAC Namedicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
SMILESc1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C36H39N4P/c1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2
InChIKeyZMENEJKATASVIH-UHFFFAOYSA-N
XLogP9.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane?
The IUPAC name of dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane (CID 53430914) is dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane.
What is the SMILES notation for dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane?
The canonical SMILES for dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane is c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-n2nccc2P(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane?
The InChIKey is ZMENEJKATASVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N4P/c1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2.
What are the key properties of dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane?
dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane has a molecular weight of 558.71 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane is sourced from PubChem (CID 53430914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).