2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

C54H40B2N2O2 — CID 139089996

IUPAC2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESc1ccc(-c2ccc3c4c2ccc[n+]4[B-](c2ccccc2)(c2ccccc2)O3)cc1.c1ccc(-c2ccc3c4c2ccc[n+]4[B-](c2ccccc2)(c2ccccc2)O3)cc1
InChIInChI=1S/2C27H20BNO/c2*1-4-11-21(12-5-1)24-18-19-26-27-25(24)17-10-20-29(27)28(30-26,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h2*1-20H
InChIKeyLBFHIWAAIUGPDE-UHFFFAOYSA-N
MW770.55 g/mol
LogP8.58
Rot. Bonds6

About 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (PubChem CID 139089996) has the molecular formula C54H40B2N2O2 and a molecular weight of 770.55 g/mol. Its IUPAC name is 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

Molecular Properties

Compound Name2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
PubChem CID139089996
Molecular FormulaC54H40B2N2O2
Molecular Weight770.55 g/mol
Exact Mass770.33
IUPAC Name2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESc1ccc(-c2ccc3c4c2ccc[n+]4[B-](c2ccccc2)(c2ccccc2)O3)cc1.c1ccc(-c2ccc3c4c2ccc[n+]4[B-](c2ccccc2)(c2ccccc2)O3)cc1
InChIInChI=1S/2C27H20BNO/c2*1-4-11-21(12-5-1)24-18-19-26-27-25(24)17-10-20-29(27)28(30-26,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h2*1-20H
InChIKeyLBFHIWAAIUGPDE-UHFFFAOYSA-N
XLogP8.58
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.55
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Indium In-111 Oxyquinoline
CID 119117
Cunilate
CID 56840841
5-[(8-Hydroxyquinolin-5-yl)methyl]quinolin-8-ol
CID 761547
Tris(8-hydroxyquinolinato)gallium
CID 9806063
Indium oxine
CID 3034762
5-({Benzyl[(8-hydroxy-5-quinolinyl)methyl]amino}methyl)-8-quinolinol
CID 25015251
5,5'-(2-(Pyrrolidin-1-yl)ethylazanediyl)bis(methylene)diquinolin-8-ol
CID 45112673
Gallium 8-hydroxyquinolinate
CID 16686135
5-[[(8-Hydroxyquinolin-5-yl)methyl-(naphthalen-1-ylmethyl)amino]methyl]quinolin-8-ol
CID 25268547
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
Bis(8-quinolyloxy)-divinyl-stannane
CID 16683149

Frequently Asked Questions

What is the IUPAC name of 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The IUPAC name of 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (CID 139089996) is 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.
What is the SMILES notation for 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The canonical SMILES for 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is c1ccc(-c2ccc3c4c2ccc[n+]4[B-](c2ccccc2)(c2ccccc2)O3)cc1.c1ccc(-c2ccc3c4c2ccc[n+]4[B-](c2ccccc2)(c2ccccc2)O3)cc1.
What is the InChIKey of 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The InChIKey is LBFHIWAAIUGPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20BNO/c2*1-4-11-21(12-5-1)24-18-19-26-27-25(24)17-10-20-29(27)28(30-26,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h2*1-20H.
What are the key properties of 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene has a molecular weight of 770.55 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-triphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is sourced from PubChem (CID 139089996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).