4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C61H61BFN2O+ — CID 145366105

IUPAC4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)(C)c1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=[N+]3B(F)n4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4C(c4cccc5c4oc4ccccc45)=C23)cc1
InChIInChI=1S/C61H61BFN2O/c1-58(2,3)42-28-20-38(21-29-42)49-36-51(40-24-32-44(33-25-40)60(7,8)9)64-55(49)54(48-18-15-17-47-46-16-13-14-19-53(46)66-57(47)48)56-50(39-22-30-43(31-23-39)59(4,5)6)37-52(65(56)62(64)63)41-26-34-45(35-27-41)61(10,11)12/h13-37H,1-12H3/q+1
InChIKeyHYKQGGRYWBOLIT-UHFFFAOYSA-N
MW867.98 g/mol
LogP16.09
Rot. Bonds5

About 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 145366105) has the molecular formula C61H61BFN2O+ and a molecular weight of 867.98 g/mol. Its IUPAC name is 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID145366105
Molecular FormulaC61H61BFN2O+
Molecular Weight867.98 g/mol
Exact Mass867.49
IUPAC Name4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)(C)c1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=[N+]3B(F)n4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4C(c4cccc5c4oc4ccccc45)=C23)cc1
InChIInChI=1S/C61H61BFN2O/c1-58(2,3)42-28-20-38(21-29-42)49-36-51(40-24-32-44(33-25-40)60(7,8)9)64-55(49)54(48-18-15-17-47-46-16-13-14-19-53(46)66-57(47)48)56-50(39-22-30-43(31-23-39)59(4,5)6)37-52(65(56)62(64)63)41-26-34-45(35-27-41)61(10,11)12/h13-37H,1-12H3/q+1
InChIKeyHYKQGGRYWBOLIT-UHFFFAOYSA-N
XLogP16.09
TPSA21.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.98
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-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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Related Compounds

4-[10,12-bis(4-tert-butylphenyl)-2-fluoro-6-(4-methoxyphenyl)-8-naphthalen-1-yl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]benzaldehyde
CID 174064569
4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(9H-carbazol-3-yl)-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 174064567
5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one
CID 154692893
2-fluoro-8-(2-methoxyphenyl)-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 174069981
2-fluoro-8-phenyl-4,6,10,12-tetrakis(2-phenylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 176876935
4-(3-tert-butyl-5-dibenzofuran-4-ylphenyl)dibenzofuran
CID 170133663
4-(4-tert-butylphenyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)pyridine
CID 166043906
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174292267
4-[9-(4-tert-butylphenyl)-10-dibenzofuran-4-ylanthracen-2-yl]dibenzofuran
CID 58991734
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174293756

Frequently Asked Questions

What is the IUPAC name of 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 145366105) is 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-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 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC(C)(C)c1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=[N+]3B(F)n4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4C(c4cccc5c4oc4ccccc45)=C23)cc1.
What is the InChIKey of 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is HYKQGGRYWBOLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BFN2O/c1-58(2,3)42-28-20-38(21-29-42)49-36-51(40-24-32-44(33-25-40)60(7,8)9)64-55(49)54(48-18-15-17-47-46-16-13-14-19-53(46)66-57(47)48)56-50(39-22-30-43(31-23-39)59(4,5)6)37-52(65(56)62(64)63)41-26-34-45(35-27-41)61(10,11)12/h13-37H,1-12H3/q+1.
What are the key properties of 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 867.98 g/mol, XLogP of 16.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 145366105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).