5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C43H31BFN2O2+ — CID 154692894

IUPAC5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(c2ccc3oc4ccccc4c3c2)C(C)=[N+]2B(F)n3c(C)c(-c4ccc5oc6ccccc6c5c4)c(C)c3C(c3ccccc3)=C12
InChIInChI=1S/C43H31BFN2O2/c1-24-39(29-18-20-37-33(22-29)31-14-8-10-16-35(31)48-37)26(3)46-42(24)41(28-12-6-5-7-13-28)43-25(2)40(27(4)47(43)44(46)45)30-19-21-38-34(23-30)32-15-9-11-17-36(32)49-38/h5-23H,1-4H3/q+1
InChIKeyJYKSHOUQRFBDLK-UHFFFAOYSA-N
MW637.54 g/mol
LogP11.11
Rot. Bonds3

About 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 154692894) has the molecular formula C43H31BFN2O2+ and a molecular weight of 637.54 g/mol. Its IUPAC name is 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID154692894
Molecular FormulaC43H31BFN2O2+
Molecular Weight637.54 g/mol
Exact Mass637.25
IUPAC Name5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(c2ccc3oc4ccccc4c3c2)C(C)=[N+]2B(F)n3c(C)c(-c4ccc5oc6ccccc6c5c4)c(C)c3C(c3ccccc3)=C12
InChIInChI=1S/C43H31BFN2O2/c1-24-39(29-18-20-37-33(22-29)31-14-8-10-16-35(31)48-37)26(3)46-42(24)41(28-12-6-5-7-13-28)43-25(2)40(27(4)47(43)44(46)45)30-19-21-38-34(23-30)32-15-9-11-17-36(32)49-38/h5-23H,1-4H3/q+1
InChIKeyJYKSHOUQRFBDLK-UHFFFAOYSA-N
XLogP11.11
TPSA34.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 154692894) is 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(c2ccc3oc4ccccc4c3c2)C(C)=[N+]2B(F)n3c(C)c(-c4ccc5oc6ccccc6c5c4)c(C)c3C(c3ccccc3)=C12.
What is the InChIKey of 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is JYKSHOUQRFBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BFN2O2/c1-24-39(29-18-20-37-33(22-29)31-14-8-10-16-35(31)48-37)26(3)46-42(24)41(28-12-6-5-7-13-28)43-25(2)40(27(4)47(43)44(46)45)30-19-21-38-34(23-30)32-15-9-11-17-36(32)49-38/h5-23H,1-4H3/q+1.
What are the key properties of 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 637.54 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-di(dibenzofuran-2-yl)-2-fluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 154692894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).