4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline

C30H33BF2N4 — CID 101426289

IUPAC4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C30H33BF2N4/c1-20-18-22(3)36-29(20)28(24-11-16-26(17-12-24)35(6)7)30-21(2)19-27(37(30)31(36,32)33)15-10-23-8-13-25(14-9-23)34(4)5/h8-19H,1-7H3/b15-10+
InChIKeyQSQWKXBAPUUZMO-XNTDXEJSSA-N
MW498.43 g/mol
LogP6.36
Rot. Bonds5

About 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 101426289) has the molecular formula C30H33BF2N4 and a molecular weight of 498.43 g/mol. Its IUPAC name is 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID101426289
Molecular FormulaC30H33BF2N4
Molecular Weight498.43 g/mol
Exact Mass498.28
IUPAC Name4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C30H33BF2N4/c1-20-18-22(3)36-29(20)28(24-11-16-26(17-12-24)35(6)7)30-21(2)19-27(37(30)31(36,32)33)15-10-23-8-13-25(14-9-23)34(4)5/h8-19H,1-7H3/b15-10+
InChIKeyQSQWKXBAPUUZMO-XNTDXEJSSA-N
XLogP6.36
TPSA14.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline (CID 101426289) is 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline is CC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is QSQWKXBAPUUZMO-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H33BF2N4/c1-20-18-22(3)36-29(20)28(24-11-16-26(17-12-24)35(6)7)30-21(2)19-27(37(30)31(36,32)33)15-10-23-8-13-25(14-9-23)34(4)5/h8-19H,1-7H3/b15-10+.
What are the key properties of 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 498.43 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[8-[4-(dimethylamino)phenyl]-2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 101426289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).