2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C25H30B2F2N2O2 — CID 50993266

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C25H30B2F2N2O2/c1-15-13-17(3)30-22(15)21(23-16(2)14-18(4)31(23)27(30,28)29)19-9-11-20(12-10-19)26-32-24(5,6)25(7,8)33-26/h9-14H,1-8H3
InChIKeyMYISVEHPPDMHDZ-UHFFFAOYSA-N
MW450.15 g/mol
LogP4.83
Rot. Bonds2

About 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 50993266) has the molecular formula C25H30B2F2N2O2 and a molecular weight of 450.15 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID50993266
Molecular FormulaC25H30B2F2N2O2
Molecular Weight450.15 g/mol
Exact Mass450.25
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C25H30B2F2N2O2/c1-15-13-17(3)30-22(15)21(23-16(2)14-18(4)31(23)27(30,28)29)19-9-11-20(12-10-19)26-32-24(5,6)25(7,8)33-26/h9-14H,1-8H3
InChIKeyMYISVEHPPDMHDZ-UHFFFAOYSA-N
XLogP4.83
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[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 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 50993266) is 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(C)=[N+]2C1=C(c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is MYISVEHPPDMHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30B2F2N2O2/c1-15-13-17(3)30-22(15)21(23-16(2)14-18(4)31(23)27(30,28)29)19-9-11-20(12-10-19)26-32-24(5,6)25(7,8)33-26/h9-14H,1-8H3.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 450.15 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 50993266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).