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

IUPACN-[[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
SMILESCC1=CC(C)=[N+]2C1=C(Cn1cc(CN(Cc3ccccn3)Cc3ccccn3)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=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
InChIKeyTUUWTDPEAZWRRV-UHFFFAOYSA-N
MW540.43 g/mol
LogP4.77
Rot. Bonds8

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 NameN-[[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 CID139261251
Molecular FormulaC29H31BF2N8
Molecular Weight540.43 g/mol
Exact Mass540.27
IUPAC NameN-[[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
SMILESCC1=CC(C)=[N+]2C1=C(Cn1cc(CN(Cc3ccccn3)Cc3ccccn3)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=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
InChIKeyTUUWTDPEAZWRRV-UHFFFAOYSA-N
XLogP4.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[1-[6-[4-(2-Phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
CID 86306022
3-[1-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
CID 86306023
3-[1-[8-[4-(2-Phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
CID 86306024
3-[1-[7-[1-(2-Phenylphenyl)triazol-4-yl]heptyl]triazol-4-yl]pyridine
CID 137644786
3-[4-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-1-yl]pyridine
CID 137656922
9-[[1-(Pyridin-3-ylmethyl)triazol-4-yl]methyl]carbazole
CID 155537853
Anticancer agent 54
CID 162653636
l-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118059804
3-[4-[7-[1-(2-Phenylphenyl)triazol-4-yl]heptyl]triazol-1-yl]pyridine
CID 137655491
US10227327, Example 12
CID 118001104
6-(4-Fluoro-3-methyl-phenyl)-1-[(1-methyltriazol-4-
CID 124176089
US10189845, Example 50
CID 121390900

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).