bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate

C60H60B2F8N20Ni — CID 139139716

About bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate

bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate (PubChem CID 139139716) has the molecular formula C60H60B2F8N20Ni and a molecular weight of 1293.58 g/mol. Its IUPAC name is bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate.

Molecular Properties

• Compound Name: bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate
• PubChem CID: 139139716
• Molecular Formula: C60H60B2F8N20Ni
• Molecular Weight: 1293.58 g/mol
• Exact Mass: 1292.47
• IUPAC Name: bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate
• SMILES: F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1.c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
• InChI: InChI=1S/2C30H30N10.2BF4.Ni/c2*1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;2*2-1(3,4)5;/h2*1-15,22-24H,16-21H2;;;/q;;2*-1;+2
• InChIKey: PLCBEIRTNRVFCQ-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 190.74 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.58
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate?

The IUPAC name of bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate (CID 139139716) is bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate.

What is the SMILES notation for bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate?

The canonical SMILES for bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1.c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1.

What is the InChIKey of bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate?

The InChIKey is PLCBEIRTNRVFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30N10.2BF4.Ni/c2*1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;2*2-1(3,4)5;/h2*1-15,22-24H,16-21H2;;;/q;;2*-1;+2.

What are the key properties of bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate?

bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate has a molecular weight of 1293.58 g/mol, XLogP of 10.21, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate is sourced from PubChem (CID 139139716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).