(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)

C41H61BN9Y — CID 139109401

IUPAC(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)
SMILESCC(C)/N=C(\Cc1ccccc1)[N-]C(C)C.CC(C)c1cccc(C(C)C)c1[NH-].Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Y+3]
InChIInChI=1S/C15H22BN6.C14H21N2.C12H18N.Y/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-11(2)15-14(16-12(3)4)10-13-8-6-5-7-9-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h7-9,16H,1-6H3;5-9,11-12H,10H2,1-4H3;5-9,13H,1-4H3;/q3*-1;+3
InChIKeyJTLYQXLTXHUIRH-UHFFFAOYSA-N
MW779.72 g/mol
LogP10.22
Rot. Bonds9

About (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)

(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+) (PubChem CID 139109401) has the molecular formula C41H61BN9Y and a molecular weight of 779.72 g/mol. Its IUPAC name is (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+).

Molecular Properties

Compound Name(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)
PubChem CID139109401
Molecular FormulaC41H61BN9Y
Molecular Weight779.72 g/mol
Exact Mass779.42
IUPAC Name(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)
SMILESCC(C)/N=C(\Cc1ccccc1)[N-]C(C)C.CC(C)c1cccc(C(C)C)c1[NH-].Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Y+3]
InChIInChI=1S/C15H22BN6.C14H21N2.C12H18N.Y/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-11(2)15-14(16-12(3)4)10-13-8-6-5-7-9-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h7-9,16H,1-6H3;5-9,11-12H,10H2,1-4H3;5-9,13H,1-4H3;/q3*-1;+3
InChIKeyJTLYQXLTXHUIRH-UHFFFAOYSA-N
XLogP10.22
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.72
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+) 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 (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)?
The IUPAC name of (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+) (CID 139109401) is (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+).
What is the SMILES notation for (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)?
The canonical SMILES for (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+) is CC(C)/N=C(\Cc1ccccc1)[N-]C(C)C.CC(C)c1cccc(C(C)C)c1[NH-].Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Y+3].
What is the InChIKey of (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)?
The InChIKey is JTLYQXLTXHUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN6.C14H21N2.C12H18N.Y/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-11(2)15-14(16-12(3)4)10-13-8-6-5-7-9-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h7-9,16H,1-6H3;5-9,11-12H,10H2,1-4H3;5-9,13H,1-4H3;/q3*-1;+3.
What are the key properties of (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)?
(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+) has a molecular weight of 779.72 g/mol, XLogP of 10.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+) is sourced from PubChem (CID 139109401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).