5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C34H24BBr2F2N3 — CID 162672575

IUPAC5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c(Br)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1
InChIInChI=1S/C34H24BBr2F2N3/c1-21-13-17-25(18-14-21)31-29(36)27(23-9-5-3-6-10-23)33-40-34-28(24-11-7-4-8-12-24)30(37)32(26-19-15-22(2)16-20-26)42(34)35(38,39)41(31)33/h3-20H,1-2H3
InChIKeyBYIAFNUURIGPTO-UHFFFAOYSA-N
MW683.20 g/mol
LogP9.79
Rot. Bonds4

About 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 162672575) has the molecular formula C34H24BBr2F2N3 and a molecular weight of 683.20 g/mol. Its IUPAC name is 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 Name5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID162672575
Molecular FormulaC34H24BBr2F2N3
Molecular Weight683.20 g/mol
Exact Mass681.04
IUPAC Name5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c(Br)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1
InChIInChI=1S/C34H24BBr2F2N3/c1-21-13-17-25(18-14-21)31-29(36)27(23-9-5-3-6-10-23)33-40-34-28(24-11-7-4-8-12-24)30(37)32(26-19-15-22(2)16-20-26)42(34)35(38,39)41(31)33/h3-20H,1-2H3
InChIKeyBYIAFNUURIGPTO-UHFFFAOYSA-N
XLogP9.79
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.20
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 162672575) is 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c(Br)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1.
What is the InChIKey of 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 BYIAFNUURIGPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BBr2F2N3/c1-21-13-17-25(18-14-21)31-29(36)27(23-9-5-3-6-10-23)33-40-34-28(24-11-7-4-8-12-24)30(37)32(26-19-15-22(2)16-20-26)42(34)35(38,39)41(31)33/h3-20H,1-2H3.
What are the key properties of 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 683.20 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibromo-2,2-difluoro-4,12-bis(4-methylphenyl)-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 162672575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).