2,3,4-triphenylcinnolin-2-ium tetrafluoroborate

C26H19BF4N2 — CID 15921486

IUPAC2,3,4-triphenylcinnolin-2-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+](-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C26H19N2.BF4/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)27-28(22-16-8-3-9-17-22)26(25)21-14-6-2-7-15-21;2-1(3,4)5/h1-19H;/q+1;-1
InChIKeyKPQNGOLDWIXCFB-UHFFFAOYSA-N
MW446.26 g/mol
LogP7.15
Rot. Bonds3

About 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate

2,3,4-triphenylcinnolin-2-ium tetrafluoroborate (PubChem CID 15921486) has the molecular formula C26H19BF4N2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2,3,4-triphenylcinnolin-2-ium tetrafluoroborate
PubChem CID15921486
Molecular FormulaC26H19BF4N2
Molecular Weight446.26 g/mol
Exact Mass446.16
IUPAC Name2,3,4-triphenylcinnolin-2-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+](-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C26H19N2.BF4/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)27-28(22-16-8-3-9-17-22)26(25)21-14-6-2-7-15-21;2-1(3,4)5/h1-19H;/q+1;-1
InChIKeyKPQNGOLDWIXCFB-UHFFFAOYSA-N
XLogP7.15
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,4-diphenylcinnolin-2-ium
CID 102493167
3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
CID 134913708
3-chloro-2,4-diphenylquinoline
CID 10781654
bis(3,4-diphenylquinoline);hydrate
CID 139201276
2-(difluoromethyl)-3-methyl-4-phenylquinoline
CID 164676810
2,4,9-triphenylacridine
CID 132505003
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
9-phenylacridin-4-ol
CID 59256664
3-(aminomethyl)-4-phenylquinolin-2-amine
CID 10285988
1,3-dihydroimidazole-2-thione;9-phenylacridine
CID 88528417
4-[3-(2,3-diphenylphenyl)phenyl]quinoline
CID 175299153
4-phenylquinoline-2,3-dicarboxylic acid
CID 23469806

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate?
The IUPAC name of 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate (CID 15921486) is 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate?
The canonical SMILES for 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+](-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate?
The InChIKey is KPQNGOLDWIXCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2.BF4/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)27-28(22-16-8-3-9-17-22)26(25)21-14-6-2-7-15-21;2-1(3,4)5/h1-19H;/q+1;-1.
What are the key properties of 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate?
2,3,4-triphenylcinnolin-2-ium tetrafluoroborate has a molecular weight of 446.26 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triphenylcinnolin-2-ium tetrafluoroborate is sourced from PubChem (CID 15921486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).