nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)

C54H50B2N18Ni — CID 139157860

IUPACnickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)
SMILESCc1nc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)nc1C)n1nc(-c2ccccc2)nc1C.Cc1nc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)nc1C)n1nc(-c2ccccc2)nc1C.[Ni+2]
InChIInChI=1S/2C27H25BN9.Ni/c2*1-19-29-25(22-13-7-4-8-14-22)32-35(19)28(36-20(2)30-26(33-36)23-15-9-5-10-16-23)37-21(3)31-27(34-37)24-17-11-6-12-18-24;/h2*4-18,28H,1-3H3;/q2*-1;+2
InChIKeyABQSCQIYIBCWRX-UHFFFAOYSA-N
MW1031.44 g/mol
LogP8.10
Rot. Bonds12

About nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)

nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide) (PubChem CID 139157860) has the molecular formula C54H50B2N18Ni and a molecular weight of 1031.44 g/mol. Its IUPAC name is nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide).

Molecular Properties

Compound Namenickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)
PubChem CID139157860
Molecular FormulaC54H50B2N18Ni
Molecular Weight1031.44 g/mol
Exact Mass1030.40
IUPAC Namenickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)
SMILESCc1nc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)nc1C)n1nc(-c2ccccc2)nc1C.Cc1nc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)nc1C)n1nc(-c2ccccc2)nc1C.[Ni+2]
InChIInChI=1S/2C27H25BN9.Ni/c2*1-19-29-25(22-13-7-4-8-14-22)32-35(19)28(36-20(2)30-26(33-36)23-15-9-5-10-16-23)37-21(3)31-27(34-37)24-17-11-6-12-18-24;/h2*4-18,28H,1-3H3;/q2*-1;+2
InChIKeyABQSCQIYIBCWRX-UHFFFAOYSA-N
XLogP8.10
TPSA184.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.44
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide) with MolForge

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Related Compounds

1-(2,6-dimethylphenyl)-5-methyl-3-phenyl-1,2,4-triazole
CID 140601898
5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
CID 71073412
5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole
CID 24764267
1-(2-methylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 134846974
5,6,7-trimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2337721
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 118927380
5-chloro-3-phenyl-1-propan-2-yl-1,2,4-triazole
CID 70372932
2-(3,4-dimethylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 123624299
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
5,7-dimethyl-2-phenylimidazo[5,1-f][1,2,4]triazine
CID 161333062
1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)?
The IUPAC name of nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide) (CID 139157860) is nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide).
What is the SMILES notation for nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)?
The canonical SMILES for nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide) is Cc1nc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)nc1C)n1nc(-c2ccccc2)nc1C.Cc1nc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)nc1C)n1nc(-c2ccccc2)nc1C.[Ni+2].
What is the InChIKey of nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)?
The InChIKey is ABQSCQIYIBCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25BN9.Ni/c2*1-19-29-25(22-13-7-4-8-14-22)32-35(19)28(36-20(2)30-26(33-36)23-15-9-5-10-16-23)37-21(3)31-27(34-37)24-17-11-6-12-18-24;/h2*4-18,28H,1-3H3;/q2*-1;+2.
What are the key properties of nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)?
nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide) has a molecular weight of 1031.44 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide) is sourced from PubChem (CID 139157860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).