2,2-difluoro-11-iodo-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

C34H25BF2IN3 — CID 162650066

IUPAC2,2-difluoro-11-iodo-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)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H25BF2IN3/c1-22-13-17-25(18-14-22)29-21-28(24-9-5-3-6-10-24)33-39-34-30(26-11-7-4-8-12-26)31(38)32(27-19-15-23(2)16-20-27)41(34)35(36,37)40(29)33/h3-21H,1-2H3
InChIKeyQKJALQZLLKFPPI-UHFFFAOYSA-N
MW651.31 g/mol
LogP9.07
Rot. Bonds4

About 2,2-difluoro-11-iodo-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

2,2-difluoro-11-iodo-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 162650066) has the molecular formula C34H25BF2IN3 and a molecular weight of 651.31 g/mol. Its IUPAC name is 2,2-difluoro-11-iodo-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 Name2,2-difluoro-11-iodo-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 CID162650066
Molecular FormulaC34H25BF2IN3
Molecular Weight651.31 g/mol
Exact Mass651.12
IUPAC Name2,2-difluoro-11-iodo-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)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H25BF2IN3/c1-22-13-17-25(18-14-22)29-21-28(24-9-5-3-6-10-24)33-39-34-30(26-11-7-4-8-12-26)31(38)32(27-19-15-23(2)16-20-27)41(34)35(36,37)40(29)33/h3-21H,1-2H3
InChIKeyQKJALQZLLKFPPI-UHFFFAOYSA-N
XLogP9.07
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.31
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-11-iodo-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 2,2-difluoro-11-iodo-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 162650066) is 2,2-difluoro-11-iodo-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 2,2-difluoro-11-iodo-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 2,2-difluoro-11-iodo-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)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1.
What is the InChIKey of 2,2-difluoro-11-iodo-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 QKJALQZLLKFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BF2IN3/c1-22-13-17-25(18-14-22)29-21-28(24-9-5-3-6-10-24)33-39-34-30(26-11-7-4-8-12-26)31(38)32(27-19-15-23(2)16-20-27)41(34)35(36,37)40(29)33/h3-21H,1-2H3.
What are the key properties of 2,2-difluoro-11-iodo-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?
2,2-difluoro-11-iodo-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 651.31 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-11-iodo-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 162650066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).