3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide

C42H38BBrF2N3OP — CID 175647760

IUPAC3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide
SMILESBr.[O-]/C(CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2)=N\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H37BF2N3OP.BrH/c44-43(45)47-35(18-14-13-17-34-15-5-1-6-16-34)25-27-37(47)33-38-28-26-36(48(38)43)29-30-42(49)46-31-32-50(39-19-7-2-8-20-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41;/h1-28,33H,29-32H2;1H/b17-13+,18-14+;
InChIKeyUDTNTHFRCJAKLR-GPSHETCQSA-N
MW760.47 g/mol
LogP7.62
Rot. Bonds12

About 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide

3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide (PubChem CID 175647760) has the molecular formula C42H38BBrF2N3OP and a molecular weight of 760.47 g/mol. Its IUPAC name is 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide.

Molecular Properties

Compound Name3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide
PubChem CID175647760
Molecular FormulaC42H38BBrF2N3OP
Molecular Weight760.47 g/mol
Exact Mass759.20
IUPAC Name3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide
SMILESBr.[O-]/C(CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2)=N\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H37BF2N3OP.BrH/c44-43(45)47-35(18-14-13-17-34-15-5-1-6-16-34)25-27-37(47)33-38-28-26-36(48(38)43)29-30-42(49)46-31-32-50(39-19-7-2-8-20-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41;/h1-28,33H,29-32H2;1H/b17-13+,18-14+;
InChIKeyUDTNTHFRCJAKLR-GPSHETCQSA-N
XLogP7.62
TPSA43.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.47
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide?
The IUPAC name of 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide (CID 175647760) is 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide.
What is the SMILES notation for 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide?
The canonical SMILES for 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide is Br.[O-]/C(CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2)=N\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide?
The InChIKey is UDTNTHFRCJAKLR-GPSHETCQSA-N. The full InChI is InChI=1S/C42H37BF2N3OP.BrH/c44-43(45)47-35(18-14-13-17-34-15-5-1-6-16-34)25-27-37(47)33-38-28-26-36(48(38)43)29-30-42(49)46-31-32-50(39-19-7-2-8-20-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41;/h1-28,33H,29-32H2;1H/b17-13+,18-14+;.
What are the key properties of 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide?
3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide has a molecular weight of 760.47 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-triphenylphosphaniumylethyl)propanimidate;hydrobromide is sourced from PubChem (CID 175647760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).