2,2-difluoro-5,11-diiodo-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

C34H24BF2I2N3 — CID 162659988

IUPAC2,2-difluoro-5,11-diiodo-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(I)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H24BF2I2N3/c1-21-13-17-25(18-14-21)31-29(38)27(23-9-5-3-6-10-23)33-40-34-28(24-11-7-4-8-12-24)30(39)32(26-19-15-22(2)16-20-26)42(34)35(36,37)41(31)33/h3-20H,1-2H3
InChIKeyRACOBYLCIYKTAM-UHFFFAOYSA-N
MW777.20 g/mol
LogP9.67
Rot. Bonds4

About 2,2-difluoro-5,11-diiodo-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-5,11-diiodo-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 162659988) has the molecular formula C34H24BF2I2N3 and a molecular weight of 777.20 g/mol. Its IUPAC name is 2,2-difluoro-5,11-diiodo-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-5,11-diiodo-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 CID162659988
Molecular FormulaC34H24BF2I2N3
Molecular Weight777.20 g/mol
Exact Mass777.01
IUPAC Name2,2-difluoro-5,11-diiodo-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(I)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H24BF2I2N3/c1-21-13-17-25(18-14-21)31-29(38)27(23-9-5-3-6-10-23)33-40-34-28(24-11-7-4-8-12-24)30(39)32(26-19-15-22(2)16-20-26)42(34)35(36,37)41(31)33/h3-20H,1-2H3
InChIKeyRACOBYLCIYKTAM-UHFFFAOYSA-N
XLogP9.67
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.20
LogP ≤ 59.67
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-5,11-diiodo-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-5,11-diiodo-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 162659988) is 2,2-difluoro-5,11-diiodo-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-5,11-diiodo-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-5,11-diiodo-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(I)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1.
What is the InChIKey of 2,2-difluoro-5,11-diiodo-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 RACOBYLCIYKTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BF2I2N3/c1-21-13-17-25(18-14-21)31-29(38)27(23-9-5-3-6-10-23)33-40-34-28(24-11-7-4-8-12-24)30(39)32(26-19-15-22(2)16-20-26)42(34)35(36,37)41(31)33/h3-20H,1-2H3.
What are the key properties of 2,2-difluoro-5,11-diiodo-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-5,11-diiodo-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 777.20 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-diiodo-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 162659988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).