Ni(Tp3py)2

C48H36B2N18Ni — CID 139153234

IUPAC—
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
InChIInChI=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
InChIKeyOUZVVYYANSVLGN-UHFFFAOYSA-N
MW945.26 g/mol
LogP6.78
Rot. Bonds12

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 NameNi(Tp3py)2
PubChem CID139153234
Molecular FormulaC48H36B2N18Ni
Molecular Weight945.26 g/mol
Exact Mass944.29
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
InChIInChI=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
InChIKeyOUZVVYYANSVLGN-UHFFFAOYSA-N
XLogP6.78
TPSA184.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.26
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 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).