2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C29H32BFN2O — CID 176877559

IUPAC2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C29H32BFN2O/c1-19(2)16-24-12-14-26(15-13-24)34-30(31)32-22(5)17-20(3)28(32)27(25-10-8-7-9-11-25)29-21(4)18-23(6)33(29)30/h7-15,17-19H,16H2,1-6H3
InChIKeyPEINIAJTJTXAOY-UHFFFAOYSA-N
MW454.40 g/mol
LogP6.84
Rot. Bonds5

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

2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 176877559) has the molecular formula C29H32BFN2O and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID176877559
Molecular FormulaC29H32BFN2O
Molecular Weight454.40 g/mol
Exact Mass454.26
IUPAC Name2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C29H32BFN2O/c1-19(2)16-24-12-14-26(15-13-24)34-30(31)32-22(5)17-20(3)28(32)27(25-10-8-7-9-11-25)29-21(4)18-23(6)33(29)30/h7-15,17-19H,16H2,1-6H3
InChIKeyPEINIAJTJTXAOY-UHFFFAOYSA-N
XLogP6.84
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 176877559) is 2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)Oc1ccc(CC(C)C)cc1.
What is the InChIKey of 2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is PEINIAJTJTXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BFN2O/c1-19(2)16-24-12-14-26(15-13-24)34-30(31)32-22(5)17-20(3)28(32)27(25-10-8-7-9-11-25)29-21(4)18-23(6)33(29)30/h7-15,17-19H,16H2,1-6H3.
What are the key properties of 2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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 454.40 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-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 176877559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).