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

C52H36B2F2N4O2 — CID 139199172

IUPAC(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1ncccc1[B@@-]1(c2ccccc2-c2ccccc2)Oc2cccc3ccc[n+]1c23.Fc1ncccc1[B@@-]1(c2ccccc2-c2ccccc2)Oc2cccc3ccc[n+]1c23
InChIInChI=1S/2C26H18BFN2O/c2*28-26-23(15-7-17-29-26)27(22-14-5-4-13-21(22)19-9-2-1-3-10-19)30-18-8-12-20-11-6-16-24(31-27)25(20)30/h2*1-18H/t2*27-/m11/s1
InChIKeyDLPJYEJAYZAYEN-JOTCDSHRSA-N
MW808.51 g/mol
LogP7.65
Rot. Bonds6

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

(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139199172) has the molecular formula C52H36B2F2N4O2 and a molecular weight of 808.51 g/mol. Its IUPAC name is (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139199172
Molecular FormulaC52H36B2F2N4O2
Molecular Weight808.51 g/mol
Exact Mass808.30
IUPAC Name(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1ncccc1[B@@-]1(c2ccccc2-c2ccccc2)Oc2cccc3ccc[n+]1c23.Fc1ncccc1[B@@-]1(c2ccccc2-c2ccccc2)Oc2cccc3ccc[n+]1c23
InChIInChI=1S/2C26H18BFN2O/c2*28-26-23(15-7-17-29-26)27(22-14-5-4-13-21(22)19-9-2-1-3-10-19)30-18-8-12-20-11-6-16-24(31-27)25(20)30/h2*1-18H/t2*27-/m11/s1
InChIKeyDLPJYEJAYZAYEN-JOTCDSHRSA-N
XLogP7.65
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.51
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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
Gallium 8-hydroxyquinolinate
CID 16686135
2,2-Diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 15766313
Diphenyl-bis(8-quinolyloxy)stannane
CID 16683148
Antimony, tris(8-quinolinolato)-(6CI,8CI)
CID 212015
Bismuth quinolin-8-olate
CID 16685998
Diisopropoxybis(chinoline-8-olato)titanium(IV)
CID 24202322
Zinc 8-hydroxyquinolinate
CID 162394451

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139199172) is (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-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 (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Fc1ncccc1[B@@-]1(c2ccccc2-c2ccccc2)Oc2cccc3ccc[n+]1c23.Fc1ncccc1[B@@-]1(c2ccccc2-c2ccccc2)Oc2cccc3ccc[n+]1c23.
What is the InChIKey of (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is DLPJYEJAYZAYEN-JOTCDSHRSA-N. The full InChI is InChI=1S/2C26H18BFN2O/c2*28-26-23(15-7-17-29-26)27(22-14-5-4-13-21(22)19-9-2-1-3-10-19)30-18-8-12-20-11-6-16-24(31-27)25(20)30/h2*1-18H/t2*27-/m11/s1.
What are the key properties of (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-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 808.51 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-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 139199172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).