9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene

C24H9BF10N2 — CID 139179895

IUPAC9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESFc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)c3ccccc3N=[N+]2c2ccccc2)c(F)c1F
InChIInChI=1S/C24H9BF10N2/c26-15-13(16(27)20(31)23(34)19(15)30)25(14-17(28)21(32)24(35)22(33)18(14)29)11-8-4-5-9-12(11)36-37(25)10-6-2-1-3-7-10/h1-9H
InChIKeyWWHXPHQTCXUCKO-UHFFFAOYSA-N
MW526.14 g/mol
LogP5.49
Rot. Bonds3

About 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene

9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 139179895) has the molecular formula C24H9BF10N2 and a molecular weight of 526.14 g/mol. Its IUPAC name is 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
PubChem CID139179895
Molecular FormulaC24H9BF10N2
Molecular Weight526.14 g/mol
Exact Mass526.07
IUPAC Name9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESFc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)c3ccccc3N=[N+]2c2ccccc2)c(F)c1F
InChIInChI=1S/C24H9BF10N2/c26-15-13(16(27)20(31)23(34)19(15)30)25(14-17(28)21(32)24(35)22(33)18(14)29)11-8-4-5-9-12(11)36-37(25)10-6-2-1-3-7-10/h1-9H
InChIKeyWWHXPHQTCXUCKO-UHFFFAOYSA-N
XLogP5.49
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.14
LogP ≤ 55.49
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The IUPAC name of 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 139179895) is 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene.
What is the SMILES notation for 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The canonical SMILES for 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene is Fc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)c3ccccc3N=[N+]2c2ccccc2)c(F)c1F.
What is the InChIKey of 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The InChIKey is WWHXPHQTCXUCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9BF10N2/c26-15-13(16(27)20(31)23(34)19(15)30)25(14-17(28)21(32)24(35)22(33)18(14)29)11-8-4-5-9-12(11)36-37(25)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 526.14 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(2,3,4,5,6-pentafluorophenyl)-8-phenyl-7-aza-8-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 139179895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).