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

C33H28BF2N11 — CID 57343616

IUPAC4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline
SMILESF[B-]1(F)n2cccc2C(c2ccc(N(Cc3cn(Cc4ccccn4)nn3)Cc3cn(Cc4ccccn4)nn3)cc2)=C2C=CC=[N+]21
InChIInChI=1S/C33H28BF2N11/c35-34(36)46-17-5-9-31(46)33(32-10-6-18-47(32)34)25-11-13-30(14-12-25)43(19-28-23-44(41-39-28)21-26-7-1-3-15-37-26)20-29-24-45(42-40-29)22-27-8-2-4-16-38-27/h1-18,23-24H,19-22H2
InChIKeyINWWZMVMCKVKDV-UHFFFAOYSA-N
MW627.47 g/mol
LogP4.41
Rot. Bonds10

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

4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline (PubChem CID 57343616) has the molecular formula C33H28BF2N11 and a molecular weight of 627.47 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline
PubChem CID57343616
Molecular FormulaC33H28BF2N11
Molecular Weight627.47 g/mol
Exact Mass627.26
IUPAC Name4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline
SMILESF[B-]1(F)n2cccc2C(c2ccc(N(Cc3cn(Cc4ccccn4)nn3)Cc3cn(Cc4ccccn4)nn3)cc2)=C2C=CC=[N+]21
InChIInChI=1S/C33H28BF2N11/c35-34(36)46-17-5-9-31(46)33(32-10-6-18-47(32)34)25-11-13-30(14-12-25)43(19-28-23-44(41-39-28)21-26-7-1-3-15-37-26)20-29-24-45(42-40-29)22-27-8-2-4-16-38-27/h1-18,23-24H,19-22H2
InChIKeyINWWZMVMCKVKDV-UHFFFAOYSA-N
XLogP4.41
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline 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
4-[4-(4-Phenyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162662895
2,6-Dipyridin-2-yl-4-[4-(4-pyridin-2-yltriazol-1-yl)phenyl]pyridine
CID 162676607
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
4-[4-(4-Dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162643193
3-[1-(4-Octylphenyl)triazol-4-yl]pyridine
CID 72736018

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline?
The IUPAC name of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline (CID 57343616) is 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline is F[B-]1(F)n2cccc2C(c2ccc(N(Cc3cn(Cc4ccccn4)nn3)Cc3cn(Cc4ccccn4)nn3)cc2)=C2C=CC=[N+]21.
What is the InChIKey of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline?
The InChIKey is INWWZMVMCKVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BF2N11/c35-34(36)46-17-5-9-31(46)33(32-10-6-18-47(32)34)25-11-13-30(14-12-25)43(19-28-23-44(41-39-28)21-26-7-1-3-15-37-26)20-29-24-45(42-40-29)22-27-8-2-4-16-38-27/h1-18,23-24H,19-22H2.
What are the key properties of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline?
4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline has a molecular weight of 627.47 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline is sourced from PubChem (CID 57343616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).