N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

C₂₉H₃₁BF₂N₈ — CID 139261251

About N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 139261251) has the molecular formula C₂₉H₃₁BF₂N₈ and a molecular weight of 540.43 g/mol. Its IUPAC name is N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
• PubChem CID: 139261251
• Molecular Formula: C₂₉H₃₁BF₂N₈
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
• SMILES: CC1=CC(C)=[N+]2C1=C(Cn1cc(CN(Cc3ccccn3)Cc3ccccn3)nn1)c1c(C)cc(C)n1[B-]2(F)F
• InChI: InChI=1S/C29H31BF2N8/c1-20-13-22(3)39-28(20)27(29-21(2)14-23(4)40(29)30(39,31)32)19-38-18-26(35-36-38)17-37(15-24-9-5-7-11-33-24)16-25-10-6-8-12-34-25/h5-14,18H,15-17,19H2,1-4H3
• InChIKey: TUUWTDPEAZWRRV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

The IUPAC name of N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (CID 139261251) is N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

What is the SMILES notation for N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

The canonical SMILES for N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is CC1=CC(C)=[N+]2C1=C(Cn1cc(CN(Cc3ccccn3)Cc3ccccn3)nn1)c1c(C)cc(C)n1[B-]2(F)F.

What is the InChIKey of N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

The InChIKey is TUUWTDPEAZWRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF2N8/c1-20-13-22(3)39-28(20)27(29-21(2)14-23(4)40(29)30(39,31)32)19-38-18-26(35-36-38)17-37(15-24-9-5-7-11-33-24)16-25-10-6-8-12-34-25/h5-14,18H,15-17,19H2,1-4H3.

What are the key properties of N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 540.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)methyl]triazol-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 139261251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139261251 — identifiers, structure, computed properties (public domain)

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