4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline

C44H54BF2N3O2 — CID 71696907

IUPAC4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(C3=C(C)C4=C(C)c5c(C)cc(C)n5[B-](F)(F)[N+]4=C3C)cc2)cc1
InChIInChI=1S/C44H54BF2N3O2/c1-8-10-12-14-28-51-40-24-20-38(21-25-40)48(39-22-26-41(27-23-39)52-29-15-13-11-9-2)37-18-16-36(17-19-37)42-33(5)44-34(6)43-31(3)30-32(4)49(43)45(46,47)50(44)35(42)7/h16-27,30H,8-15,28-29H2,1-7H3
InChIKeyJEFZTZBBRFVFOA-UHFFFAOYSA-N
MW705.74 g/mol
LogP12.42
Rot. Bonds16

About 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline

4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline (PubChem CID 71696907) has the molecular formula C44H54BF2N3O2 and a molecular weight of 705.74 g/mol. Its IUPAC name is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
PubChem CID71696907
Molecular FormulaC44H54BF2N3O2
Molecular Weight705.74 g/mol
Exact Mass705.43
IUPAC Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(C3=C(C)C4=C(C)c5c(C)cc(C)n5[B-](F)(F)[N+]4=C3C)cc2)cc1
InChIInChI=1S/C44H54BF2N3O2/c1-8-10-12-14-28-51-40-24-20-38(21-25-40)48(39-22-26-41(27-23-39)52-29-15-13-11-9-2)37-18-16-36(17-19-37)42-33(5)44-34(6)43-31(3)30-32(4)49(43)45(46,47)50(44)35(42)7/h16-27,30H,8-15,28-29H2,1-7H3
InChIKeyJEFZTZBBRFVFOA-UHFFFAOYSA-N
XLogP12.42
TPSA29.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline (CID 71696907) is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline.
What is the SMILES notation for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The canonical SMILES for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(C3=C(C)C4=C(C)c5c(C)cc(C)n5[B-](F)(F)[N+]4=C3C)cc2)cc1.
What is the InChIKey of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The InChIKey is JEFZTZBBRFVFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54BF2N3O2/c1-8-10-12-14-28-51-40-24-20-38(21-25-40)48(39-22-26-41(27-23-39)52-29-15-13-11-9-2)37-18-16-36(17-19-37)42-33(5)44-34(6)43-31(3)30-32(4)49(43)45(46,47)50(44)35(42)7/h16-27,30H,8-15,28-29H2,1-7H3.
What are the key properties of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline has a molecular weight of 705.74 g/mol, XLogP of 12.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline is sourced from PubChem (CID 71696907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).