2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C29H27BF2N2O2 — CID 46912118

IUPAC2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCCCCC1=C2C=CC(c3ccc(OC)cc3)=[N+]2[B-](F)(F)n2c1ccc2-c1ccc(OC)cc1
InChIInChI=1S/C29H27BF2N2O2/c1-4-5-6-7-8-25-28-19-17-26(21-9-13-23(35-2)14-10-21)33(28)30(31,32)34-27(18-20-29(25)34)22-11-15-24(36-3)16-12-22/h1,9-20H,5-8H2,2-3H3
InChIKeyWRBMLPSGDBTECU-UHFFFAOYSA-N
MW484.36 g/mol
LogP6.38
Rot. Bonds8

About 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 46912118) has the molecular formula C29H27BF2N2O2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-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-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID46912118
Molecular FormulaC29H27BF2N2O2
Molecular Weight484.36 g/mol
Exact Mass484.21
IUPAC Name2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCCCCC1=C2C=CC(c3ccc(OC)cc3)=[N+]2[B-](F)(F)n2c1ccc2-c1ccc(OC)cc1
InChIInChI=1S/C29H27BF2N2O2/c1-4-5-6-7-8-25-28-19-17-26(21-9-13-23(35-2)14-10-21)33(28)30(31,32)34-27(18-20-29(25)34)22-11-15-24(36-3)16-12-22/h1,9-20H,5-8H2,2-3H3
InChIKeyWRBMLPSGDBTECU-UHFFFAOYSA-N
XLogP6.38
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-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-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-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-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 46912118) is 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-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-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-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-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is C#CCCCCC1=C2C=CC(c3ccc(OC)cc3)=[N+]2[B-](F)(F)n2c1ccc2-c1ccc(OC)cc1.
What is the InChIKey of 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is WRBMLPSGDBTECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BF2N2O2/c1-4-5-6-7-8-25-28-19-17-26(21-9-13-23(35-2)14-10-21)33(28)30(31,32)34-27(18-20-29(25)34)22-11-15-24(36-3)16-12-22/h1,9-20H,5-8H2,2-3H3.
What are the key properties of 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 484.36 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-hex-5-ynyl-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 46912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).