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

C61H62BFN3+ — CID 174064567

IUPAC4,6,10,12-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
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(c4ccc5[nH]c6ccccc6c5c4)=C23)cc1
InChIInChI=1S/C61H61BFN3/c1-58(2,3)43-26-17-38(18-27-43)48-36-53(40-21-30-45(31-22-40)60(7,8)9)65-56(48)55(42-25-34-52-50(35-42)47-15-13-14-16-51(47)64-52)57-49(39-19-28-44(29-20-39)59(4,5)6)37-54(66(57)62(65)63)41-23-32-46(33-24-41)61(10,11)12/h13-37H,1-12H3/p+1
InChIKeyOPQKIMBVIUDREK-UHFFFAOYSA-O
MW867.00 g/mol
LogP15.82
Rot. Bonds5

About 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

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 (PubChem CID 174064567) has the molecular formula C61H62BFN3+ and a molecular weight of 867.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6,10,12-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
PubChem CID174064567
Molecular FormulaC61H62BFN3+
Molecular Weight867.00 g/mol
Exact Mass866.50
IUPAC Name4,6,10,12-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
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(c4ccc5[nH]c6ccccc6c5c4)=C23)cc1
InChIInChI=1S/C61H61BFN3/c1-58(2,3)43-26-17-38(18-27-43)48-36-53(40-21-30-45(31-22-40)60(7,8)9)65-56(48)55(42-25-34-52-50(35-42)47-15-13-14-16-51(47)64-52)57-49(39-19-28-44(29-20-39)59(4,5)6)37-54(66(57)62(65)63)41-23-32-46(33-24-41)61(10,11)12/h13-37H,1-12H3/p+1
InChIKeyOPQKIMBVIUDREK-UHFFFAOYSA-O
XLogP15.82
TPSA23.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 515.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(c4ccc5[nH]c6ccccc6c5c4)=C23)cc1.
What is the InChIKey of 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?
The InChIKey is OPQKIMBVIUDREK-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H61BFN3/c1-58(2,3)43-26-17-38(18-27-43)48-36-53(40-21-30-45(31-22-40)60(7,8)9)65-56(48)55(42-25-34-52-50(35-42)47-15-13-14-16-51(47)64-52)57-49(39-19-28-44(29-20-39)59(4,5)6)37-54(66(57)62(65)63)41-23-32-46(33-24-41)61(10,11)12/h13-37H,1-12H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 867.00 g/mol, XLogP of 15.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).