2,2-difluoro-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

C31H23BF2N2 — CID 139251149

IUPAC2,2-difluoro-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
SMILESF[B-]1(F)n2c(/C=C/c3ccccc3)ccc2C(c2ccccc2)=C2C=CC(/C=C/c3ccccc3)=[N+]21
InChIInChI=1S/C31H23BF2N2/c33-32(34)35-27(18-16-24-10-4-1-5-11-24)20-22-29(35)31(26-14-8-3-9-15-26)30-23-21-28(36(30)32)19-17-25-12-6-2-7-13-25/h1-23H/b18-16+,19-17+
InChIKeyDWQNMZHJYWUKCU-YWNVXTCZSA-N
MW472.35 g/mol
LogP7.39
Rot. Bonds5

About 2,2-difluoro-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-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 139251149) has the molecular formula C31H23BF2N2 and a molecular weight of 472.35 g/mol. Its IUPAC name is 2,2-difluoro-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-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 CID139251149
Molecular FormulaC31H23BF2N2
Molecular Weight472.35 g/mol
Exact Mass472.19
IUPAC Name2,2-difluoro-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
SMILESF[B-]1(F)n2c(/C=C/c3ccccc3)ccc2C(c2ccccc2)=C2C=CC(/C=C/c3ccccc3)=[N+]21
InChIInChI=1S/C31H23BF2N2/c33-32(34)35-27(18-16-24-10-4-1-5-11-24)20-22-29(35)31(26-14-8-3-9-15-26)30-23-21-28(36(30)32)19-17-25-12-6-2-7-13-25/h1-23H/b18-16+,19-17+
InChIKeyDWQNMZHJYWUKCU-YWNVXTCZSA-N
XLogP7.39
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-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

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Related Compounds

2,6-Diphenylpyridine
CID 72920
3,4-Dimethyl-2,6-diphenylpyridine
CID 3110002
Bodipy 505/515
CID 16679984
1H-Pyrrole, 2,3,4,5-tetraphenyl-
CID 76753
1,2-Diphenyl-1H-indole
CID 87638
2,6-bis[(E)-2-phenylethenyl]pyridine
CID 5899185
Platinum tetrakis(pentafluorophenyl)porphyrin
CID 5190808
[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
2,4,6-Triphenylpyridine
CID 136370
Pyrromethene 546
CID 14766991
1-Butyl-2,4,6-triphenylpyridin-1-ium; tetrafluoroboranuide
CID 12377997
2,6-Diphenethylpyridine
CID 12429371

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-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-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 139251149) is 2,2-difluoro-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-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-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 F[B-]1(F)n2c(/C=C/c3ccccc3)ccc2C(c2ccccc2)=C2C=CC(/C=C/c3ccccc3)=[N+]21.
What is the InChIKey of 2,2-difluoro-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 DWQNMZHJYWUKCU-YWNVXTCZSA-N. The full InChI is InChI=1S/C31H23BF2N2/c33-32(34)35-27(18-16-24-10-4-1-5-11-24)20-22-29(35)31(26-14-8-3-9-15-26)30-23-21-28(36(30)32)19-17-25-12-6-2-7-13-25/h1-23H/b18-16+,19-17+.
What are the key properties of 2,2-difluoro-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-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 472.35 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-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 139251149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).