Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide

C₃₀H₅₂BN₆- — CID 15377500

About Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide

Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide (PubChem CID 15377500) has the molecular formula C₃₀H₅₂BN₆- and a molecular weight of 507.60 g/mol. Its IUPAC name is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
• PubChem CID: 15377500
• Molecular Formula: C₃₀H₅₂BN₆-
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.44
• IUPAC Name: tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
• SMILES: CC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
• InChI: InChI=1S/C30H52BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21,31H,1-15H3/q-1
• InChIKey: RTPKFDKOKGPWTB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?

The IUPAC name of Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide (CID 15377500) is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide.

What is the SMILES notation for Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?

The canonical SMILES for Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide is CC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.

What is the InChIKey of Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?

The InChIKey is RTPKFDKOKGPWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21,31H,1-15H3/q-1.

What are the key properties of Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?

Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide has a molecular weight of 507.60 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide is sourced from PubChem (CID 15377500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15377500 — identifiers, structure, computed properties (public domain)

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