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

C26H33BF2N2O4 — CID 53359885

IUPAC2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOCCOCCOCCOc1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/C26H33BF2N2O4/c1-18-16-20(3)30-25(18)24(26-19(2)17-21(4)31(26)27(30,28)29)22-6-8-23(9-7-22)35-15-14-34-13-12-33-11-10-32-5/h6-9,16-17H,10-15H2,1-5H3
InChIKeyANDLVCLJSUORJB-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.59
Rot. Bonds11

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

2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 53359885) has the molecular formula C26H33BF2N2O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is 2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-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-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID53359885
Molecular FormulaC26H33BF2N2O4
Molecular Weight486.37 g/mol
Exact Mass486.25
IUPAC Name2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOCCOCCOCCOc1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/C26H33BF2N2O4/c1-18-16-20(3)30-25(18)24(26-19(2)17-21(4)31(26)27(30,28)29)22-6-8-23(9-7-22)35-15-14-34-13-12-33-11-10-32-5/h6-9,16-17H,10-15H2,1-5H3
InChIKeyANDLVCLJSUORJB-UHFFFAOYSA-N
XLogP4.59
TPSA44.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-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-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 53359885) is 2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-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-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-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-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COCCOCCOCCOc1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.
What is the InChIKey of 2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is ANDLVCLJSUORJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BF2N2O4/c1-18-16-20(3)30-25(18)24(26-19(2)17-21(4)31(26)27(30,28)29)22-6-8-23(9-7-22)35-15-14-34-13-12-33-11-10-32-5/h6-9,16-17H,10-15H2,1-5H3.
What are the key properties of 2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 486.37 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 53359885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).