11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C29H18BF7N2O2 — CID 139044455

IUPAC11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1cccc(OC)c1C1=CC2=C(c3ccccc3)c3cc(-c4c(F)c(F)c(F)c(F)c4F)cn3[B-](F)(F)[N+]2=C1
InChIInChI=1S/C29H18BF7N2O2/c1-40-20-9-6-10-21(41-2)23(20)16-11-18-22(15-7-4-3-5-8-15)19-12-17(14-39(19)30(36,37)38(18)13-16)24-25(31)27(33)29(35)28(34)26(24)32/h3-14H,1-2H3
InChIKeyXONVKHMIELDIDS-UHFFFAOYSA-N
MW570.27 g/mol
LogP7.04
Rot. Bonds5

About 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139044455) has the molecular formula C29H18BF7N2O2 and a molecular weight of 570.27 g/mol. Its IUPAC name is 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139044455
Molecular FormulaC29H18BF7N2O2
Molecular Weight570.27 g/mol
Exact Mass570.13
IUPAC Name11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1cccc(OC)c1C1=CC2=C(c3ccccc3)c3cc(-c4c(F)c(F)c(F)c(F)c4F)cn3[B-](F)(F)[N+]2=C1
InChIInChI=1S/C29H18BF7N2O2/c1-40-20-9-6-10-21(41-2)23(20)16-11-18-22(15-7-4-3-5-8-15)19-12-17(14-39(19)30(36,37)38(18)13-16)24-25(31)27(33)29(35)28(34)26(24)32/h3-14H,1-2H3
InChIKeyXONVKHMIELDIDS-UHFFFAOYSA-N
XLogP7.04
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.27
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139044455) is 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1cccc(OC)c1C1=CC2=C(c3ccccc3)c3cc(-c4c(F)c(F)c(F)c(F)c4F)cn3[B-](F)(F)[N+]2=C1.
What is the InChIKey of 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is XONVKHMIELDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BF7N2O2/c1-40-20-9-6-10-21(41-2)23(20)16-11-18-22(15-7-4-3-5-8-15)19-12-17(14-39(19)30(36,37)38(18)13-16)24-25(31)27(33)29(35)28(34)26(24)32/h3-14H,1-2H3.
What are the key properties of 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 570.27 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-dimethoxyphenyl)-2,2-difluoro-5-(2,3,4,5,6-pentafluorophenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139044455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).