Ni(Tp3py)2

C48H36B2N18Ni — CID 139153234

About Ni(Tp3py)2

Ni(Tp3py)2 (PubChem CID 139153234) has the molecular formula C48H36B2N18Ni and a molecular weight of 945.26 g/mol.

Molecular Properties

• Compound Name: Ni(Tp3py)2
• PubChem CID: 139153234
• Molecular Formula: C48H36B2N18Ni
• Molecular Weight: 945.26 g/mol
• Exact Mass: 944.29
• IUPAC Name: —
• SMILES: [Ni+2].c1cncc(-c2ccn([B-](n3ccc(-c4cccnc4)n3)n3ccc(-c4cccnc4)n3)n2)c1.c1cncc(-c2ccn([B-](n3ccc(-c4cccnc4)n3)n3ccc(-c4cccnc4)n3)n2)c1
• InChI: InChI=1S/2C24H18BN9.Ni/c2*1-4-19(16-26-10-1)22-7-13-32(29-22)25(33-14-8-23(30-33)20-5-2-11-27-17-20)34-15-9-24(31-34)21-6-3-12-28-18-21;/h2*1-18H;/q2*-1;+2
• InChIKey: OUZVVYYANSVLGN-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 184.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.26
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ni(Tp3py)2?

The IUPAC name of Ni(Tp3py)2 (CID 139153234) is not available.

What is the SMILES notation for Ni(Tp3py)2?

The canonical SMILES for Ni(Tp3py)2 is [Ni+2].c1cncc(-c2ccn([B-](n3ccc(-c4cccnc4)n3)n3ccc(-c4cccnc4)n3)n2)c1.c1cncc(-c2ccn([B-](n3ccc(-c4cccnc4)n3)n3ccc(-c4cccnc4)n3)n2)c1.

What is the InChIKey of Ni(Tp3py)2?

The InChIKey is OUZVVYYANSVLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18BN9.Ni/c2*1-4-19(16-26-10-1)22-7-13-32(29-22)25(33-14-8-23(30-33)20-5-2-11-27-17-20)34-15-9-24(31-34)21-6-3-12-28-18-21;/h2*1-18H;/q2*-1;+2.

What are the key properties of Ni(Tp3py)2?

Ni(Tp3py)2 has a molecular weight of 945.26 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Ni(Tp3py)2 is sourced from PubChem (CID 139153234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).