2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C24H18BF5N2O2 — CID 71764142

IUPAC2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=C(C(F)(F)F)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C24H18BF5N2O2/c1-33-17-7-3-15(4-8-17)19-11-13-21-23(24(26,27)28)22-14-12-20(32(22)25(29,30)31(19)21)16-5-9-18(34-2)10-6-16/h3-14H,1-2H3
InChIKeyYAVOYEUZOHFXQN-UHFFFAOYSA-N
MW472.22 g/mol
LogP5.75
Rot. Bonds4

About 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71764142) has the molecular formula C24H18BF5N2O2 and a molecular weight of 472.22 g/mol. Its IUPAC name is 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-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-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71764142
Molecular FormulaC24H18BF5N2O2
Molecular Weight472.22 g/mol
Exact Mass472.14
IUPAC Name2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=C(C(F)(F)F)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C24H18BF5N2O2/c1-33-17-7-3-15(4-8-17)19-11-13-21-23(24(26,27)28)22-14-12-20(32(22)25(29,30)31(19)21)16-5-9-18(34-2)10-6-16/h3-14H,1-2H3
InChIKeyYAVOYEUZOHFXQN-UHFFFAOYSA-N
XLogP5.75
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.22
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-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-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71764142) is 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-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-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-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-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=[N+]3C(=C(C(F)(F)F)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1.
What is the InChIKey of 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is YAVOYEUZOHFXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BF5N2O2/c1-33-17-7-3-15(4-8-17)19-11-13-21-23(24(26,27)28)22-14-12-20(32(22)25(29,30)31(19)21)16-5-9-18(34-2)10-6-16/h3-14H,1-2H3.
What are the key properties of 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 472.22 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71764142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).