tris(4-cyano-3-phenylpyrazol-1-yl)boranuide

C30H19BN9- — CID 102473943

IUPACtris(4-cyano-3-phenylpyrazol-1-yl)boranuide
SMILESN#Cc1cn([BH-](n2cc(C#N)c(-c3ccccc3)n2)n2cc(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1
InChIInChI=1S/C30H19BN9/c32-16-25-19-38(35-28(25)22-10-4-1-5-11-22)31(39-20-26(17-33)29(36-39)23-12-6-2-7-13-23)40-21-27(18-34)30(37-40)24-14-8-3-9-15-24/h1-15,19-21,31H/q-1
InChIKeyAKAASNZDAPJMRX-UHFFFAOYSA-N
MW516.36 g/mol
LogP4.55
Rot. Bonds6

About tris(4-cyano-3-phenylpyrazol-1-yl)boranuide

tris(4-cyano-3-phenylpyrazol-1-yl)boranuide (PubChem CID 102473943) has the molecular formula C30H19BN9- and a molecular weight of 516.36 g/mol. Its IUPAC name is tris(4-cyano-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(4-cyano-3-phenylpyrazol-1-yl)boranuide
PubChem CID102473943
Molecular FormulaC30H19BN9-
Molecular Weight516.36 g/mol
Exact Mass516.19
IUPAC Nametris(4-cyano-3-phenylpyrazol-1-yl)boranuide
SMILESN#Cc1cn([BH-](n2cc(C#N)c(-c3ccccc3)n2)n2cc(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1
InChIInChI=1S/C30H19BN9/c32-16-25-19-38(35-28(25)22-10-4-1-5-11-22)31(39-20-26(17-33)29(36-39)23-12-6-2-7-13-23)40-21-27(18-34)30(37-40)24-14-8-3-9-15-24/h1-15,19-21,31H/q-1
InChIKeyAKAASNZDAPJMRX-UHFFFAOYSA-N
XLogP4.55
TPSA124.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-cyano-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of tris(4-cyano-3-phenylpyrazol-1-yl)boranuide (CID 102473943) is tris(4-cyano-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for tris(4-cyano-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for tris(4-cyano-3-phenylpyrazol-1-yl)boranuide is N#Cc1cn([BH-](n2cc(C#N)c(-c3ccccc3)n2)n2cc(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1.
What is the InChIKey of tris(4-cyano-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is AKAASNZDAPJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BN9/c32-16-25-19-38(35-28(25)22-10-4-1-5-11-22)31(39-20-26(17-33)29(36-39)23-12-6-2-7-13-23)40-21-27(18-34)30(37-40)24-14-8-3-9-15-24/h1-15,19-21,31H/q-1.
What are the key properties of tris(4-cyano-3-phenylpyrazol-1-yl)boranuide?
tris(4-cyano-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 516.36 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-cyano-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 102473943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).