4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline

C27H20BF2N3 — CID 25257968

IUPAC4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline
SMILESF[B-]1(F)n2cccc2C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C2C=CC=[N+]21
InChIInChI=1S/C27H20BF2N3/c29-28(30)31-19-7-13-25(31)27(26-14-8-20-32(26)28)21-15-17-24(18-16-21)33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H
InChIKeyBIDKJNTUQCGLFY-UHFFFAOYSA-N
MW435.29 g/mol
LogP6.61
Rot. Bonds4

About 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline

4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline (PubChem CID 25257968) has the molecular formula C27H20BF2N3 and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline
PubChem CID25257968
Molecular FormulaC27H20BF2N3
Molecular Weight435.29 g/mol
Exact Mass435.17
IUPAC Name4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline
SMILESF[B-]1(F)n2cccc2C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C2C=CC=[N+]21
InChIInChI=1S/C27H20BF2N3/c29-28(30)31-19-7-13-25(31)27(26-14-8-20-32(26)28)21-15-17-24(18-16-21)33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H
InChIKeyBIDKJNTUQCGLFY-UHFFFAOYSA-N
XLogP6.61
TPSA11.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.29
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

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1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
CID 10342427
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
2-(1-benzyl-1H-indol-3-yl)-N,N-dimethylethanamine
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1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperazin-1-yl)-butyl]-1H-indole
CID 10365227
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
1H-Indole, 1-(phenylmethyl)-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
CID 563919
Dimethyl-[2-(1-phenethyl-1H-indol-3-yl)-ethyl]-amine
CID 3028955
3-(4-Dimethylaminobenzylidene)anabaseine
CID 9926048
1-Methyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10474937
1-(4-Fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006440
1-(4-Fluoro-phenyl)-3-{4-[3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]oct-2-en-8-yl]-butyl}-1H-indole
CID 15205887

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline (CID 25257968) is 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline is F[B-]1(F)n2cccc2C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C2C=CC=[N+]21.
What is the InChIKey of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline?
The InChIKey is BIDKJNTUQCGLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BF2N3/c29-28(30)31-19-7-13-25(31)27(26-14-8-20-32(26)28)21-15-17-24(18-16-21)33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H.
What are the key properties of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline?
4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline has a molecular weight of 435.29 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline is sourced from PubChem (CID 25257968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).