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

C32H20BBr2F2N3 — CID 58863070

IUPAC6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(-c3ccccc3)cc(-c3ccc(Br)cc3)c2N=C2C(c3ccc(Br)cc3)=CC(c3ccccc3)=[N+]21
InChIInChI=1S/C32H20BBr2F2N3/c34-25-15-11-21(12-16-25)27-19-29(23-7-3-1-4-8-23)39-31(27)38-32-28(22-13-17-26(35)18-14-22)20-30(40(32)33(39,36)37)24-9-5-2-6-10-24/h1-20H
InChIKeyUILBYVDBLSOSGC-UHFFFAOYSA-N
MW655.15 g/mol
LogP9.21
Rot. Bonds4

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

6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 58863070) has the molecular formula C32H20BBr2F2N3 and a molecular weight of 655.15 g/mol. Its IUPAC name is 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID58863070
Molecular FormulaC32H20BBr2F2N3
Molecular Weight655.15 g/mol
Exact Mass653.01
IUPAC Name6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(-c3ccccc3)cc(-c3ccc(Br)cc3)c2N=C2C(c3ccc(Br)cc3)=CC(c3ccccc3)=[N+]21
InChIInChI=1S/C32H20BBr2F2N3/c34-25-15-11-21(12-16-25)27-19-29(23-7-3-1-4-8-23)39-31(27)38-32-28(22-13-17-26(35)18-14-22)20-30(40(32)33(39,36)37)24-9-5-2-6-10-24/h1-20H
InChIKeyUILBYVDBLSOSGC-UHFFFAOYSA-N
XLogP9.21
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.15
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-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 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-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 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 58863070) is 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-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 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-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 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2c(-c3ccccc3)cc(-c3ccc(Br)cc3)c2N=C2C(c3ccc(Br)cc3)=CC(c3ccccc3)=[N+]21.
What is the InChIKey of 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is UILBYVDBLSOSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BBr2F2N3/c34-25-15-11-21(12-16-25)27-19-29(23-7-3-1-4-8-23)39-31(27)38-32-28(22-13-17-26(35)18-14-22)20-30(40(32)33(39,36)37)24-9-5-2-6-10-24/h1-20H.
What are the key properties of 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-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 655.15 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-bis(4-bromophenyl)-2,2-difluoro-4,12-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 58863070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).