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

C63H43BFN2+ — CID 176876935

IUPAC2-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
SMILESFB1n2c(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c2C(c2ccccc2)=C2C(c3ccccc3-c3ccccc3)=CC(c3ccccc3-c3ccccc3)=[N+]12
InChIInChI=1S/C63H43BFN2/c65-64-66-59(55-40-22-18-36-51(55)46-28-10-3-11-29-46)42-57(53-38-20-16-34-49(53)44-24-6-1-7-25-44)62(66)61(48-32-14-5-15-33-48)63-58(54-39-21-17-35-50(54)45-26-8-2-9-27-45)43-60(67(63)64)56-41-23-19-37-52(56)47-30-12-4-13-31-47/h1-43H/q+1
InChIKeyMXIXLESXWVHRHL-UHFFFAOYSA-N
MW857.86 g/mol
LogP15.66
Rot. Bonds9

About 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

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 (PubChem CID 176876935) has the molecular formula C63H43BFN2+ and a molecular weight of 857.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID176876935
Molecular FormulaC63H43BFN2+
Molecular Weight857.86 g/mol
Exact Mass857.35
IUPAC Name2-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
SMILESFB1n2c(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c2C(c2ccccc2)=C2C(c3ccccc3-c3ccccc3)=CC(c3ccccc3-c3ccccc3)=[N+]12
InChIInChI=1S/C63H43BFN2/c65-64-66-59(55-40-22-18-36-51(55)46-28-10-3-11-29-46)42-57(53-38-20-16-34-49(53)44-24-6-1-7-25-44)62(66)61(48-32-14-5-15-33-48)63-58(54-39-21-17-35-50(54)45-26-8-2-9-27-45)43-60(67(63)64)56-41-23-19-37-52(56)47-30-12-4-13-31-47/h1-43H/q+1
InChIKeyMXIXLESXWVHRHL-UHFFFAOYSA-N
XLogP15.66
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.86
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FB1n2c(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c2C(c2ccccc2)=C2C(c3ccccc3-c3ccccc3)=CC(c3ccccc3-c3ccccc3)=[N+]12.
What is the InChIKey of 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?
The InChIKey is MXIXLESXWVHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43BFN2/c65-64-66-59(55-40-22-18-36-51(55)46-28-10-3-11-29-46)42-57(53-38-20-16-34-49(53)44-24-6-1-7-25-44)62(66)61(48-32-14-5-15-33-48)63-58(54-39-21-17-35-50(54)45-26-8-2-9-27-45)43-60(67(63)64)56-41-23-19-37-52(56)47-30-12-4-13-31-47/h1-43H/q+1.
What are the key properties of 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?
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 has a molecular weight of 857.86 g/mol, XLogP of 15.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176876935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).