2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C23H21BF2N2OS — CID 140807830

IUPAC2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C23H21BF2N2OS/c1-16(2)15-29-20-9-5-17(6-10-20)21-11-7-18-14-19-8-12-22(23-4-3-13-30-23)28(19)24(25,26)27(18)21/h3-14,16H,15H2,1-2H3
InChIKeyQFWGMALVFVPBFQ-UHFFFAOYSA-N
MW422.31 g/mol
LogP5.90
Rot. Bonds5

About 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 140807830) has the molecular formula C23H21BF2N2OS and a molecular weight of 422.31 g/mol. Its IUPAC name is 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID140807830
Molecular FormulaC23H21BF2N2OS
Molecular Weight422.31 g/mol
Exact Mass422.14
IUPAC Name2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C23H21BF2N2OS/c1-16(2)15-29-20-9-5-17(6-10-20)21-11-7-18-14-19-8-12-22(23-4-3-13-30-23)28(19)24(25,26)27(18)21/h3-14,16H,15H2,1-2H3
InChIKeyQFWGMALVFVPBFQ-UHFFFAOYSA-N
XLogP5.90
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-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 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 140807830) is 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-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 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC(C)COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1.
What is the InChIKey of 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is QFWGMALVFVPBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BF2N2OS/c1-16(2)15-29-20-9-5-17(6-10-20)21-11-7-18-14-19-8-12-22(23-4-3-13-30-23)28(19)24(25,26)27(18)21/h3-14,16H,15H2,1-2H3.
What are the key properties of 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 422.31 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 140807830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).