8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C27H35BF2N2 — CID 139038267

IUPAC8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCC1=C(C)C2=C(c3ccc(C(C)(C)C)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C27H35BF2N2/c1-10-22-16(3)25-24(20-12-14-21(15-13-20)27(7,8)9)26-17(4)23(11-2)19(6)32(26)28(29,30)31(25)18(22)5/h12-15H,10-11H2,1-9H3
InChIKeyVMYICDIFJFJZPW-UHFFFAOYSA-N
MW436.40 g/mol
LogP7.17
Rot. Bonds3

About 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 139038267) has the molecular formula C27H35BF2N2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 Name8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 CID139038267
Molecular FormulaC27H35BF2N2
Molecular Weight436.40 g/mol
Exact Mass436.29
IUPAC Name8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCC1=C(C)C2=C(c3ccc(C(C)(C)C)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C27H35BF2N2/c1-10-22-16(3)25-24(20-12-14-21(15-13-20)27(7,8)9)26-17(4)23(11-2)19(6)32(26)28(29,30)31(25)18(22)5/h12-15H,10-11H2,1-9H3
InChIKeyVMYICDIFJFJZPW-UHFFFAOYSA-N
XLogP7.17
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-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 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 139038267) is 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 CCC1=C(C)C2=C(c3ccc(C(C)(C)C)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 VMYICDIFJFJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BF2N2/c1-10-22-16(3)25-24(20-12-14-21(15-13-20)27(7,8)9)26-17(4)23(11-2)19(6)32(26)28(29,30)31(25)18(22)5/h12-15H,10-11H2,1-9H3.
What are the key properties of 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 436.40 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-5,11-diethyl-2,2-difluoro-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 139038267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).