5-bromo-2,2-difluoro-11-iodo-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

C34H24BBrF2IN3O2 — CID 162651586

IUPAC5-bromo-2,2-difluoro-11-iodo-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)c(Br)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H24BBrF2IN3O2/c1-43-25-17-13-23(14-18-25)31-29(36)27(21-9-5-3-6-10-21)33-40-34-28(22-11-7-4-8-12-22)30(39)32(42(34)35(37,38)41(31)33)24-15-19-26(44-2)20-16-24/h3-20H,1-2H3
InChIKeyHCWCMMBTPZPTDK-UHFFFAOYSA-N
MW762.20 g/mol
LogP9.23
Rot. Bonds6

About 5-bromo-2,2-difluoro-11-iodo-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

5-bromo-2,2-difluoro-11-iodo-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 162651586) has the molecular formula C34H24BBrF2IN3O2 and a molecular weight of 762.20 g/mol. Its IUPAC name is 5-bromo-2,2-difluoro-11-iodo-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 Name5-bromo-2,2-difluoro-11-iodo-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 CID162651586
Molecular FormulaC34H24BBrF2IN3O2
Molecular Weight762.20 g/mol
Exact Mass761.02
IUPAC Name5-bromo-2,2-difluoro-11-iodo-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)c(Br)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H24BBrF2IN3O2/c1-43-25-17-13-23(14-18-25)31-29(36)27(21-9-5-3-6-10-21)33-40-34-28(22-11-7-4-8-12-22)30(39)32(42(34)35(37,38)41(31)33)24-15-19-26(44-2)20-16-24/h3-20H,1-2H3
InChIKeyHCWCMMBTPZPTDK-UHFFFAOYSA-N
XLogP9.23
TPSA38.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.20
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-2,2-difluoro-11-iodo-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 5-bromo-2,2-difluoro-11-iodo-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 162651586) is 5-bromo-2,2-difluoro-11-iodo-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 5-bromo-2,2-difluoro-11-iodo-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 5-bromo-2,2-difluoro-11-iodo-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)c(Br)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1.
What is the InChIKey of 5-bromo-2,2-difluoro-11-iodo-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 HCWCMMBTPZPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BBrF2IN3O2/c1-43-25-17-13-23(14-18-25)31-29(36)27(21-9-5-3-6-10-21)33-40-34-28(22-11-7-4-8-12-22)30(39)32(42(34)35(37,38)41(31)33)24-15-19-26(44-2)20-16-24/h3-20H,1-2H3.
What are the key properties of 5-bromo-2,2-difluoro-11-iodo-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?
5-bromo-2,2-difluoro-11-iodo-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 762.20 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2-difluoro-11-iodo-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 162651586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).