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

C27H34BF2N3O — CID 71528209

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C27H34BF2N3O/c1-19-17-21(3)32-26(19)25(27-20(2)18-22(4)33(27)28(32,29)30)23-9-11-24(12-10-23)34-16-8-15-31-13-6-5-7-14-31/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKeyHPRWHXGAJGUOCP-UHFFFAOYSA-N
MW465.40 g/mol
LogP5.79
Rot. Bonds6

About 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71528209) has the molecular formula C27H34BF2N3O and a molecular weight of 465.40 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71528209
Molecular FormulaC27H34BF2N3O
Molecular Weight465.40 g/mol
Exact Mass465.28
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C27H34BF2N3O/c1-19-17-21(3)32-26(19)25(27-20(2)18-22(4)33(27)28(32,29)30)23-9-11-24(12-10-23)34-16-8-15-31-13-6-5-7-14-31/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKeyHPRWHXGAJGUOCP-UHFFFAOYSA-N
XLogP5.79
TPSA20.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71528209) is 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)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(OCCCN3CCCCC3)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-(3-piperidin-1-ylpropoxy)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is HPRWHXGAJGUOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BF2N3O/c1-19-17-21(3)32-26(19)25(27-20(2)18-22(4)33(27)28(32,29)30)23-9-11-24(12-10-23)34-16-8-15-31-13-6-5-7-14-31/h9-12,17-18H,5-8,13-16H2,1-4H3.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)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 465.40 g/mol, XLogP of 5.79, 6 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-(3-piperidin-1-ylpropoxy)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 71528209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).