11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C34H25BBrF2N3O2 — CID 162666849

IUPAC11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1
InChIInChI=1S/C34H25BBrF2N3O2/c1-42-26-17-13-23(14-18-26)29-21-28(22-9-5-3-6-10-22)33-39-34-30(24-11-7-4-8-12-24)31(36)32(41(34)35(37,38)40(29)33)25-15-19-27(43-2)20-16-25/h3-21H,1-2H3
InChIKeyRFRQCSVECQLMMF-UHFFFAOYSA-N
MW636.31 g/mol
LogP8.43
Rot. Bonds6

About 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 162666849) has the molecular formula C34H25BBrF2N3O2 and a molecular weight of 636.31 g/mol. Its IUPAC name is 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID162666849
Molecular FormulaC34H25BBrF2N3O2
Molecular Weight636.31 g/mol
Exact Mass635.12
IUPAC Name11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1
InChIInChI=1S/C34H25BBrF2N3O2/c1-42-26-17-13-23(14-18-26)29-21-28(22-9-5-3-6-10-22)33-39-34-30(24-11-7-4-8-12-24)31(36)32(41(34)35(37,38)40(29)33)25-15-19-27(43-2)20-16-25/h3-21H,1-2H3
InChIKeyRFRQCSVECQLMMF-UHFFFAOYSA-N
XLogP8.43
TPSA38.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.31
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-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 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 162666849) is 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1.
What is the InChIKey of 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is RFRQCSVECQLMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BBrF2N3O2/c1-42-26-17-13-23(14-18-26)29-21-28(22-9-5-3-6-10-22)33-39-34-30(24-11-7-4-8-12-24)31(36)32(41(34)35(37,38)40(29)33)25-15-19-27(43-2)20-16-25/h3-21H,1-2H3.
What are the key properties of 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 636.31 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 162666849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).