8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate

C27H19BF4N2 — CID 162407908

IUPAC8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3n3c2cc2ccccc23)cc1
InChIInChI=1S/C27H19N2.BF4/c1-3-11-20(12-4-1)26-24-19-22-15-7-8-16-23(22)29(24)25-17-9-10-18-28(25)27(26)21-13-5-2-6-14-21;2-1(3,4)5/h1-19H;/q+1;-1
InChIKeyJDICQFGVPKJNTO-UHFFFAOYSA-N
MW458.27 g/mol
LogP7.47
Rot. Bonds2

About 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate

8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate (PubChem CID 162407908) has the molecular formula C27H19BF4N2 and a molecular weight of 458.27 g/mol. Its IUPAC name is 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate.

Molecular Properties

Compound Name8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate
PubChem CID162407908
Molecular FormulaC27H19BF4N2
Molecular Weight458.27 g/mol
Exact Mass458.16
IUPAC Name8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3n3c2cc2ccccc23)cc1
InChIInChI=1S/C27H19N2.BF4/c1-3-11-20(12-4-1)26-24-19-22-15-7-8-16-23(22)29(24)25-17-9-10-18-28(25)27(26)21-13-5-2-6-14-21;2-1(3,4)5/h1-19H;/q+1;-1
InChIKeyJDICQFGVPKJNTO-UHFFFAOYSA-N
XLogP7.47
TPSA8.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate with MolForge

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Related Compounds

8,9-dithiophen-2-yl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene
CID 162407916
9-fluoro-6,7-diphenylbenzo[a]quinolizin-5-ium
CID 71813207
trifluoro-[(2-phenylindol-1-yl)methyl]boranuide
CID 63702309
5,6-bis(4-chlorophenyl)indolo[2,1-a]isoquinoline
CID 135059689
14-hydroxy-15-phenyl-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,8,13(17),14-hexaen-16-one
CID 54705737
indolo[1,2-a]quinolin-6-yl(phenyl)methanone
CID 102044389
6-(3-methylphenyl)indolo[1,2-a]quinoline
CID 71507366
9-methoxy-6-phenylindolo[1,2-a]quinoline
CID 71507368
6-(1-benzothiophen-3-yl)indolo[1,2-c]quinazoline
CID 45276789
benzene;1-methyl-2-phenylindole
CID 158316839
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
1-cyclopropyl-2-phenylindole
CID 162400669

Frequently Asked Questions

What is the IUPAC name of 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate?
The IUPAC name of 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate (CID 162407908) is 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate.
What is the SMILES notation for 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate?
The canonical SMILES for 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3n3c2cc2ccccc23)cc1.
What is the InChIKey of 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate?
The InChIKey is JDICQFGVPKJNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N2.BF4/c1-3-11-20(12-4-1)26-24-19-22-15-7-8-16-23(22)29(24)25-17-9-10-18-28(25)27(26)21-13-5-2-6-14-21;2-1(3,4)5/h1-19H;/q+1;-1.
What are the key properties of 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate?
8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate has a molecular weight of 458.27 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diphenyl-1-aza-7-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene tetrafluoroborate is sourced from PubChem (CID 162407908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).