2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C33H27BF2N2 — CID 139202248

IUPAC2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(/C=C/c2ccccc2)=[N+]2C1=C(c1ccccc1)c1c(C)cc(/C=C/c3ccccc3)n1[B-]2(F)F
InChIInChI=1S/C33H27BF2N2/c1-24-22-29(20-18-26-12-6-3-7-13-26)37-32(24)31(28-16-10-5-11-17-28)33-25(2)23-30(38(33)34(37,35)36)21-19-27-14-8-4-9-15-27/h3-23H,1-2H3/b20-18+,21-19+
InChIKeyJIQQEDYMHHYMFT-FRCMOREXSA-N
MW500.40 g/mol
LogP8.09
Rot. Bonds5

About 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139202248) has the molecular formula C33H27BF2N2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139202248
Molecular FormulaC33H27BF2N2
Molecular Weight500.40 g/mol
Exact Mass500.22
IUPAC Name2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(/C=C/c2ccccc2)=[N+]2C1=C(c1ccccc1)c1c(C)cc(/C=C/c3ccccc3)n1[B-]2(F)F
InChIInChI=1S/C33H27BF2N2/c1-24-22-29(20-18-26-12-6-3-7-13-26)37-32(24)31(28-16-10-5-11-17-28)33-25(2)23-30(38(33)34(37,35)36)21-19-27-14-8-4-9-15-27/h3-23H,1-2H3/b20-18+,21-19+
InChIKeyJIQQEDYMHHYMFT-FRCMOREXSA-N
XLogP8.09
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139202248) is 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(/C=C/c2ccccc2)=[N+]2C1=C(c1ccccc1)c1c(C)cc(/C=C/c3ccccc3)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is JIQQEDYMHHYMFT-FRCMOREXSA-N. The full InChI is InChI=1S/C33H27BF2N2/c1-24-22-29(20-18-26-12-6-3-7-13-26)37-32(24)31(28-16-10-5-11-17-28)33-25(2)23-30(38(33)34(37,35)36)21-19-27-14-8-4-9-15-27/h3-23H,1-2H3/b20-18+,21-19+.
What are the key properties of 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 500.40 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139202248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).