10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene

C22H8F9N2+ — CID 20783957

IUPAC10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c([N+]3=Cc4cccc5ccn(c45)C3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H8F9N2/c23-12-10(13(24)17(28)18(29)16(12)27)11-14(25)19(30)22(20(31)15(11)26)33-6-9-3-1-2-8-4-5-32(7-33)21(8)9/h1-6H,7H2/q+1
InChIKeyQTYNWTSOOPKXQS-UHFFFAOYSA-N
MW471.30 g/mol
LogP6.29
Rot. Bonds2

About 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene

10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene (PubChem CID 20783957) has the molecular formula C22H8F9N2+ and a molecular weight of 471.30 g/mol. Its IUPAC name is 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene.

Molecular Properties

Compound Name10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene
PubChem CID20783957
Molecular FormulaC22H8F9N2+
Molecular Weight471.30 g/mol
Exact Mass471.05
IUPAC Name10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c([N+]3=Cc4cccc5ccn(c45)C3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H8F9N2/c23-12-10(13(24)17(28)18(29)16(12)27)11-14(25)19(30)22(20(31)15(11)26)33-6-9-3-1-2-8-4-5-32(7-33)21(8)9/h1-6H,7H2/q+1
InChIKeyQTYNWTSOOPKXQS-UHFFFAOYSA-N
XLogP6.29
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?
The IUPAC name of 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene (CID 20783957) is 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene.
What is the SMILES notation for 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?
The canonical SMILES for 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene is Fc1c(F)c(F)c(-c2c(F)c(F)c([N+]3=Cc4cccc5ccn(c45)C3)c(F)c2F)c(F)c1F.
What is the InChIKey of 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?
The InChIKey is QTYNWTSOOPKXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F9N2/c23-12-10(13(24)17(28)18(29)16(12)27)11-14(25)19(30)22(20(31)15(11)26)33-6-9-3-1-2-8-4-5-32(7-33)21(8)9/h1-6H,7H2/q+1.
What are the key properties of 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?
10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene has a molecular weight of 471.30 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene is sourced from PubChem (CID 20783957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).