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

C34H24BF2I2N3O2 — CID 162643696

IUPAC2,2-difluoro-5,11-diiodo-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(I)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H24BF2I2N3O2/c1-43-25-17-13-23(14-18-25)31-29(38)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(36,37)41(31)33)24-15-19-26(44-2)20-16-24/h3-20H,1-2H3
InChIKeyIXLJUNRETLFLIR-UHFFFAOYSA-N
MW809.20 g/mol
LogP9.07
Rot. Bonds6

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

2,2-difluoro-5,11-diiodo-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 162643696) has the molecular formula C34H24BF2I2N3O2 and a molecular weight of 809.20 g/mol. Its IUPAC name is 2,2-difluoro-5,11-diiodo-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 Name2,2-difluoro-5,11-diiodo-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 CID162643696
Molecular FormulaC34H24BF2I2N3O2
Molecular Weight809.20 g/mol
Exact Mass809.00
IUPAC Name2,2-difluoro-5,11-diiodo-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(I)c(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C34H24BF2I2N3O2/c1-43-25-17-13-23(14-18-25)31-29(38)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(36,37)41(31)33)24-15-19-26(44-2)20-16-24/h3-20H,1-2H3
InChIKeyIXLJUNRETLFLIR-UHFFFAOYSA-N
XLogP9.07
TPSA38.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.20
LogP ≤ 59.07
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'}

Analyze 2,2-difluoro-5,11-diiodo-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 with MolForge

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Related Compounds

Adpm-06
CID 71587749
3,3-Difluoro-6-iodo-17-methoxy-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaene
CID 162646800
6-Bromo-3,3-difluoro-17-methoxy-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaene
CID 162650081
3,3-Difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaene
CID 162650592
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
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 162659301
11-Bromo-2,2-difluoro-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 162666849
2,2-Difluoro-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 162650519
6-Bromo-3,3-difluoro-17-methoxy-5-(4-methylphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaene
CID 162673300
N-[[4-[5,11-dibromo-10-[4-(diethylaminomethyl)phenyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]methyl]-N-ethylethanamine
CID 49788866
3,3-Difluoro-6-iodo-17-methoxy-5-(4-methoxyphenyl)-11-phenyl-7-pyridin-4-yl-4,9-diaza-2-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,5,7,9,11,15(20),16,18-octaene
CID 177643088
2,2-Difluoro-5-iodo-4,12-bis(4-methoxyphenyl)-10-phenyl-6-pyridin-4-yl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 177643431

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,11-diiodo-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 2,2-difluoro-5,11-diiodo-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 162643696) is 2,2-difluoro-5,11-diiodo-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 2,2-difluoro-5,11-diiodo-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 2,2-difluoro-5,11-diiodo-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(I)c(-c5ccc(OC)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-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 IXLJUNRETLFLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BF2I2N3O2/c1-43-25-17-13-23(14-18-25)31-29(38)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(36,37)41(31)33)24-15-19-26(44-2)20-16-24/h3-20H,1-2H3.
What are the key properties of 2,2-difluoro-5,11-diiodo-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?
2,2-difluoro-5,11-diiodo-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 809.20 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-diiodo-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 162643696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).