2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide

C89H161B3N18P4 — CID 159437073

IUPAC2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide
SMILESC1=N[N+]([B-](c2ccccc2)(c2ccccc2)n2cccn2)=CC1.C1=N[N+]([B-](c2ccccc2)(n2cccn2)n2cccn2)=CC1.C1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CP(C)CCP(C)C.CP(C)c1ccccc1P(C)C
InChIInChI=1S/C18H17BN4.C15H15BN6.C12H13BN8.C10H16P2.C6H16P2.14C2H6/c1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;1-2-7-15(8-3-1)16(20-12-4-9-17-20,21-13-5-10-18-21)22-14-6-11-19-22;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-11(2)9-7-5-6-8-10(9)12(3)4;1-7(2)5-6-8(3)4;14*1-2/h1-7,9-16H,8H2;1-5,7-14H,6H2;1-3,5-12H,4H2;5-8H,1-4H3;5-6H2,1-4H3;14*1-2H3
InChIKeyPKNQCZBWIWGWBZ-UHFFFAOYSA-N
MW1639.72 g/mol
LogP21.64
Rot. Bonds17

About 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide

2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide (PubChem CID 159437073) has the molecular formula C89H161B3N18P4 and a molecular weight of 1639.72 g/mol. Its IUPAC name is 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide.

Molecular Properties

Compound Name2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide
PubChem CID159437073
Molecular FormulaC89H161B3N18P4
Molecular Weight1639.72 g/mol
Exact Mass1639.24
IUPAC Name2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide
SMILESC1=N[N+]([B-](c2ccccc2)(c2ccccc2)n2cccn2)=CC1.C1=N[N+]([B-](c2ccccc2)(n2cccn2)n2cccn2)=CC1.C1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CP(C)CCP(C)C.CP(C)c1ccccc1P(C)C
InChIInChI=1S/C18H17BN4.C15H15BN6.C12H13BN8.C10H16P2.C6H16P2.14C2H6/c1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;1-2-7-15(8-3-1)16(20-12-4-9-17-20,21-13-5-10-18-21)22-14-6-11-19-22;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-11(2)9-7-5-6-8-10(9)12(3)4;1-7(2)5-6-8(3)4;14*1-2/h1-7,9-16H,8H2;1-5,7-14H,6H2;1-3,5-12H,4H2;5-8H,1-4H3;5-6H2,1-4H3;14*1-2H3
InChIKeyPKNQCZBWIWGWBZ-UHFFFAOYSA-N
XLogP21.64
TPSA153.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.72
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide?
The IUPAC name of 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide (CID 159437073) is 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide.
What is the SMILES notation for 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide?
The canonical SMILES for 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide is C1=N[N+]([B-](c2ccccc2)(c2ccccc2)n2cccn2)=CC1.C1=N[N+]([B-](c2ccccc2)(n2cccn2)n2cccn2)=CC1.C1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CP(C)CCP(C)C.CP(C)c1ccccc1P(C)C.
What is the InChIKey of 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide?
The InChIKey is PKNQCZBWIWGWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN4.C15H15BN6.C12H13BN8.C10H16P2.C6H16P2.14C2H6/c1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;1-2-7-15(8-3-1)16(20-12-4-9-17-20,21-13-5-10-18-21)22-14-6-11-19-22;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-11(2)9-7-5-6-8-10(9)12(3)4;1-7(2)5-6-8(3)4;14*1-2/h1-7,9-16H,8H2;1-5,7-14H,6H2;1-3,5-12H,4H2;5-8H,1-4H3;5-6H2,1-4H3;14*1-2H3.
What are the key properties of 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide?
2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide has a molecular weight of 1639.72 g/mol, XLogP of 21.64, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphanylethyl(dimethyl)phosphane;(2-dimethylphosphanylphenyl)-dimethylphosphane;diphenyl-(4H-pyrazol-1-ium-1-yl)-pyrazol-1-ylboranuide;ethane;phenyl-(4H-pyrazol-1-ium-1-yl)-di(pyrazol-1-yl)boranuide;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide is sourced from PubChem (CID 159437073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).