2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C64H63BF2I2N14O — CID 174042131

IUPAC2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc5c(c4)c4ccccc4n5Cc4cn(CCN5CCNCC5)nn4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc5c(c4)c4ccccc4n5Cc4cn(CCN5CCNCC5)nn4)c(I)c(C)c32)cc1
InChIInChI=1S/C64H63BF2I2N14O/c1-42-61(68)58(22-14-44-12-20-56-52(36-44)50-8-4-6-10-54(50)80(56)40-47-38-78(74-72-47)34-32-76-28-24-70-25-29-76)82-63(42)60(46-16-18-49(84-3)19-17-46)64-43(2)62(69)59(83(64)65(82,66)67)23-15-45-13-21-57-53(37-45)51-9-5-7-11-55(51)81(57)41-48-39-79(75-73-48)35-33-77-30-26-71-27-31-77/h4-23,36-39,70-71H,24-35,40-41H2,1-3H3/b22-14+,23-15+
InChIKeyQYRMLEKDJHMFRN-HOFJZWJUSA-N
MW1346.92 g/mol
LogP10.77
Rot. Bonds16

About 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 174042131) has the molecular formula C64H63BF2I2N14O and a molecular weight of 1346.92 g/mol. Its IUPAC name is 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-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-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID174042131
Molecular FormulaC64H63BF2I2N14O
Molecular Weight1346.92 g/mol
Exact Mass1346.35
IUPAC Name2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc5c(c4)c4ccccc4n5Cc4cn(CCN5CCNCC5)nn4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc5c(c4)c4ccccc4n5Cc4cn(CCN5CCNCC5)nn4)c(I)c(C)c32)cc1
InChIInChI=1S/C64H63BF2I2N14O/c1-42-61(68)58(22-14-44-12-20-56-52(36-44)50-8-4-6-10-54(50)80(56)40-47-38-78(74-72-47)34-32-76-28-24-70-25-29-76)82-63(42)60(46-16-18-49(84-3)19-17-46)64-43(2)62(69)59(83(64)65(82,66)67)23-15-45-13-21-57-53(37-45)51-9-5-7-11-55(51)81(57)41-48-39-79(75-73-48)35-33-77-30-26-71-27-31-77/h4-23,36-39,70-71H,24-35,40-41H2,1-3H3/b22-14+,23-15+
InChIKeyQYRMLEKDJHMFRN-HOFJZWJUSA-N
XLogP10.77
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.92
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-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 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-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-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 174042131) is 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-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-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-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-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc5c(c4)c4ccccc4n5Cc4cn(CCN5CCNCC5)nn4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc5c(c4)c4ccccc4n5Cc4cn(CCN5CCNCC5)nn4)c(I)c(C)c32)cc1.
What is the InChIKey of 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is QYRMLEKDJHMFRN-HOFJZWJUSA-N. The full InChI is InChI=1S/C64H63BF2I2N14O/c1-42-61(68)58(22-14-44-12-20-56-52(36-44)50-8-4-6-10-54(50)80(56)40-47-38-78(74-72-47)34-32-76-28-24-70-25-29-76)82-63(42)60(46-16-18-49(84-3)19-17-46)64-43(2)62(69)59(83(64)65(82,66)67)23-15-45-13-21-57-53(37-45)51-9-5-7-11-55(51)81(57)41-48-39-79(75-73-48)35-33-77-30-26-71-27-31-77/h4-23,36-39,70-71H,24-35,40-41H2,1-3H3/b22-14+,23-15+.
What are the key properties of 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 1346.92 g/mol, XLogP of 10.77, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-diiodo-8-(4-methoxyphenyl)-6,10-dimethyl-4,12-bis[(E)-2-[9-[[1-(2-piperazin-1-ylethyl)triazol-4-yl]methyl]carbazol-3-yl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 174042131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).