2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C19H12BF2N3O — CID 139140158

IUPAC2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1ncccc1[B-]1(c2cccnc2F)Oc2cccc3ccc[n+]1c23
InChIInChI=1S/C19H12BF2N3O/c21-18-14(7-2-10-23-18)20(15-8-3-11-24-19(15)22)25-12-4-6-13-5-1-9-16(26-20)17(13)25/h1-12H
InChIKeyHAUVEKYPVYGEBL-UHFFFAOYSA-N
MW347.13 g/mol
LogP1.69
Rot. Bonds2

About 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139140158) has the molecular formula C19H12BF2N3O and a molecular weight of 347.13 g/mol. Its IUPAC name is 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139140158
Molecular FormulaC19H12BF2N3O
Molecular Weight347.13 g/mol
Exact Mass347.10
IUPAC Name2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1ncccc1[B-]1(c2cccnc2F)Oc2cccc3ccc[n+]1c23
InChIInChI=1S/C19H12BF2N3O/c21-18-14(7-2-10-23-18)20(15-8-3-11-24-19(15)22)25-12-4-6-13-5-1-9-16(26-20)17(13)25/h1-12H
InChIKeyHAUVEKYPVYGEBL-UHFFFAOYSA-N
XLogP1.69
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 3032555
Tris-(8-hydroxyquinoline)aluminum
CID 16683111
Indium In-111 Oxyquinoline
CID 119117
Cunilate
CID 56840841
Tris(8-hydroxyquinolinato)gallium
CID 9806063
Indium oxine
CID 3034762
2-(2-(8-Hydroxy-2-quinolyl)vinyl)-1-methylpyridinium chloride
CID 135534381
Bis(quinolin-8-olato-N1,O8)nickel
CID 84198
Gallium 8-hydroxyquinolinate
CID 16686135
Zinc oxyquinolate
CID 84127
Magnesium, bis(8-quinolinolato-kappaN1,kappaO8)-, (T-4)-
CID 106206
Dibutyl-bis(8-quinolyloxy)stannane
CID 16683146

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139140158) is 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Fc1ncccc1[B-]1(c2cccnc2F)Oc2cccc3ccc[n+]1c23.
What is the InChIKey of 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is HAUVEKYPVYGEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BF2N3O/c21-18-14(7-2-10-23-18)20(15-8-3-11-24-19(15)22)25-12-4-6-13-5-1-9-16(26-20)17(13)25/h1-12H.
What are the key properties of 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 347.13 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-fluoro-3-pyridinyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 139140158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).