2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol

C25H31BF2N2O — CID 139087621

IUPAC2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol
SMILESCC1=[N+]2C(=C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc(C)n3[B-]2(F)F)C=C1
InChIInChI=1S/C25H31BF2N2O/c1-15-9-11-20-22(21-12-10-16(2)30(21)26(27,28)29(15)20)17-13-18(24(3,4)5)23(31)19(14-17)25(6,7)8/h9-14,31H,1-8H3
InChIKeyKIJUESWLWKNFIR-UHFFFAOYSA-N
MW424.34 g/mol
LogP6.14
Rot. Bonds1

About 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol

2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol (PubChem CID 139087621) has the molecular formula C25H31BF2N2O and a molecular weight of 424.34 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol
PubChem CID139087621
Molecular FormulaC25H31BF2N2O
Molecular Weight424.34 g/mol
Exact Mass424.25
IUPAC Name2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol
SMILESCC1=[N+]2C(=C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc(C)n3[B-]2(F)F)C=C1
InChIInChI=1S/C25H31BF2N2O/c1-15-9-11-20-22(21-12-10-16(2)30(21)26(27,28)29(15)20)17-13-18(24(3,4)5)23(31)19(14-17)25(6,7)8/h9-14,31H,1-8H3
InChIKeyKIJUESWLWKNFIR-UHFFFAOYSA-N
XLogP6.14
TPSA28.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol (CID 139087621) is 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol is CC1=[N+]2C(=C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc(C)n3[B-]2(F)F)C=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
The InChIKey is KIJUESWLWKNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BF2N2O/c1-15-9-11-20-22(21-12-10-16(2)30(21)26(27,28)29(15)20)17-13-18(24(3,4)5)23(31)19(14-17)25(6,7)8/h9-14,31H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol has a molecular weight of 424.34 g/mol, XLogP of 6.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol is sourced from PubChem (CID 139087621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).