bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate

C60H62B4Co2F16N20O2 — CID 139160097

About bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate

bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate (PubChem CID 139160097) has the molecular formula C60H62B4Co2F16N20O2 and a molecular weight of 1560.38 g/mol. Its IUPAC name is bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate.

Molecular Properties

• Compound Name: bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate
• PubChem CID: 139160097
• Molecular Formula: C60H62B4Co2F16N20O2
• Molecular Weight: 1560.38 g/mol
• Exact Mass: 1560.41
• IUPAC Name: bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate
• SMILES: F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Co+3].[Co+3].[OH-].[OH-].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/2C30H30N10.4BF4.2Co.2H2O/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;4*2-1(3,4)5;;;;/h2*1-15,22-24H,16-21H2;;;;;;;2*1H2/q;;4*-1;2*+3;;/p-2
• InChIKey: BGQANPIFSDXZAM-UHFFFAOYSA-L
• XLogP: 12.46
• TPSA: 250.74 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.38
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate?

The IUPAC name of bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate (CID 139160097) is bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate.

What is the SMILES notation for bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate?

The canonical SMILES for bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Co+3].[Co+3].[OH-].[OH-].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);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate?

The InChIKey is BGQANPIFSDXZAM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H30N10.4BF4.2Co.2H2O/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;4*2-1(3,4)5;;;;/h2*1-15,22-24H,16-21H2;;;;;;;2*1H2/q;;4*-1;2*+3;;/p-2.

What are the key properties of bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate?

bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate has a molecular weight of 1560.38 g/mol, XLogP of 12.46, 24 rotatable bonds, 0 hydrogen bond donors, and 22 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);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate is sourced from PubChem (CID 139160097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).