2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C56H67BF2I2N2O12 — CID 72713737

IUPAC2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCOCCOCCOCCOc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc(OCCOCCOCCOC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OCCOCCOCCOC)cc4)c(I)c(C)c32)cc1
InChIInChI=1S/C56H67BF2I2N2O12/c1-6-23-66-28-29-69-32-35-72-38-41-75-49-19-13-46(14-20-49)52-55-42(2)53(60)50(21-11-44-7-15-47(16-8-44)73-39-36-70-33-30-67-26-24-64-4)62(55)57(58,59)63-51(54(61)43(3)56(52)63)22-12-45-9-17-48(18-10-45)74-40-37-71-34-31-68-27-25-65-5/h1,7-22H,23-41H2,2-5H3/b21-11+,22-12+
InChIKeyHBPSCBPTONDUOV-XHQRYOPUSA-N
MW1262.77 g/mol
LogP9.64
Rot. Bonds36

About 2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-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-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 72713737) has the molecular formula C56H67BF2I2N2O12 and a molecular weight of 1262.77 g/mol. Its IUPAC name is 2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-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-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID72713737
Molecular FormulaC56H67BF2I2N2O12
Molecular Weight1262.77 g/mol
Exact Mass1262.28
IUPAC Name2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCOCCOCCOCCOc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc(OCCOCCOCCOC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OCCOCCOCCOC)cc4)c(I)c(C)c32)cc1
InChIInChI=1S/C56H67BF2I2N2O12/c1-6-23-66-28-29-69-32-35-72-38-41-75-49-19-13-46(14-20-49)52-55-42(2)53(60)50(21-11-44-7-15-47(16-8-44)73-39-36-70-33-30-67-26-24-64-4)62(55)57(58,59)63-51(54(61)43(3)56(52)63)22-12-45-9-17-48(18-10-45)74-40-37-71-34-31-68-27-25-65-5/h1,7-22H,23-41H2,2-5H3/b21-11+,22-12+
InChIKeyHBPSCBPTONDUOV-XHQRYOPUSA-N
XLogP9.64
TPSA118.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.77
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-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-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 72713737) is 2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-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-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-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-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is C#CCOCCOCCOCCOc1ccc(C2=C3C(C)=C(I)C(/C=C/c4ccc(OCCOCCOCCOC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OCCOCCOCCOC)cc4)c(I)c(C)c32)cc1.
What is the InChIKey of 2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is HBPSCBPTONDUOV-XHQRYOPUSA-N. The full InChI is InChI=1S/C56H67BF2I2N2O12/c1-6-23-66-28-29-69-32-35-72-38-41-75-49-19-13-46(14-20-49)52-55-42(2)53(60)50(21-11-44-7-15-47(16-8-44)73-39-36-70-33-30-67-26-24-64-4)62(55)57(58,59)63-51(54(61)43(3)56(52)63)22-12-45-9-17-48(18-10-45)74-40-37-71-34-31-68-27-25-65-5/h1,7-22H,23-41H2,2-5H3/b21-11+,22-12+.
What are the key properties of 2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-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-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 1262.77 g/mol, XLogP of 9.64, 36 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 72713737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).