N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate

C36H27BBrF4N3 — CID 12915386

IUPACN'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
SMILESBrc1ccc(/N=C(/N[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C36H27BrN3.BF4/c37-32-21-23-33(24-22-32)38-36(30-19-11-4-12-20-30)39-40-34(28-15-7-2-8-16-28)25-31(27-13-5-1-6-14-27)26-35(40)29-17-9-3-10-18-29;2-1(3,4)5/h1-26H,(H,38,39);/q+1;-1
InChIKeyQBCDWXXVDOVWLJ-UHFFFAOYSA-N
MW668.34 g/mol
LogP10.36
Rot. Bonds6

About N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate

N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate (PubChem CID 12915386) has the molecular formula C36H27BBrF4N3 and a molecular weight of 668.34 g/mol. Its IUPAC name is N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate.

Molecular Properties

Compound NameN'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
PubChem CID12915386
Molecular FormulaC36H27BBrF4N3
Molecular Weight668.34 g/mol
Exact Mass667.14
IUPAC NameN'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
SMILESBrc1ccc(/N=C(/N[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C36H27BrN3.BF4/c37-32-21-23-33(24-22-32)38-36(30-19-11-4-12-20-30)39-40-34(28-15-7-2-8-16-28)25-31(27-13-5-1-6-14-27)26-35(40)29-17-9-3-10-18-29;2-1(3,4)5/h1-26H,(H,38,39);/q+1;-1
InChIKeyQBCDWXXVDOVWLJ-UHFFFAOYSA-N
XLogP10.36
TPSA28.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.34
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
The IUPAC name of N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate (CID 12915386) is N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate.
What is the SMILES notation for N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
The canonical SMILES for N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate is Brc1ccc(/N=C(/N[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
The InChIKey is QBCDWXXVDOVWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BrN3.BF4/c37-32-21-23-33(24-22-32)38-36(30-19-11-4-12-20-30)39-40-34(28-15-7-2-8-16-28)25-31(27-13-5-1-6-14-27)26-35(40)29-17-9-3-10-18-29;2-1(3,4)5/h1-26H,(H,38,39);/q+1;-1.
What are the key properties of N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate has a molecular weight of 668.34 g/mol, XLogP of 10.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate is sourced from PubChem (CID 12915386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).