2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C61H91BF2N2O3S2 — CID 71501163

IUPAC2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCCCCCCCCCCCOc1cc(-c2ccc(C3=[N+]4C(=Cc5cc(C)c(-c6cccs6)n5[B-]4(F)F)C=C3C)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C61H91BF2N2O3S2/c1-6-9-12-15-18-21-24-27-30-33-40-67-54-46-51(47-55(68-41-34-31-28-25-22-19-16-13-10-7-2)61(54)69-42-35-32-29-26-23-20-17-14-11-8-3)56-38-39-58(71-56)60-50(5)45-53-48-52-44-49(4)59(57-37-36-43-70-57)65(52)62(63,64)66(53)60/h36-39,43-48H,6-35,40-42H2,1-5H3
InChIKeyRMCWQDLAPUFQLW-UHFFFAOYSA-N
MW1013.35 g/mol
LogP20.19
Rot. Bonds39

About 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71501163) has the molecular formula C61H91BF2N2O3S2 and a molecular weight of 1013.35 g/mol. Its IUPAC name is 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-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-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71501163
Molecular FormulaC61H91BF2N2O3S2
Molecular Weight1013.35 g/mol
Exact Mass1012.65
IUPAC Name2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCCCCCCCCCCCOc1cc(-c2ccc(C3=[N+]4C(=Cc5cc(C)c(-c6cccs6)n5[B-]4(F)F)C=C3C)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C61H91BF2N2O3S2/c1-6-9-12-15-18-21-24-27-30-33-40-67-54-46-51(47-55(68-41-34-31-28-25-22-19-16-13-10-7-2)61(54)69-42-35-32-29-26-23-20-17-14-11-8-3)56-38-39-58(71-56)60-50(5)45-53-48-52-44-49(4)59(57-37-36-43-70-57)65(52)62(63,64)66(53)60/h36-39,43-48H,6-35,40-42H2,1-5H3
InChIKeyRMCWQDLAPUFQLW-UHFFFAOYSA-N
XLogP20.19
TPSA35.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.35
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-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-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-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-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71501163) is 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-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-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-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-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCCCCCCCCCCCOc1cc(-c2ccc(C3=[N+]4C(=Cc5cc(C)c(-c6cccs6)n5[B-]4(F)F)C=C3C)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is RMCWQDLAPUFQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H91BF2N2O3S2/c1-6-9-12-15-18-21-24-27-30-33-40-67-54-46-51(47-55(68-41-34-31-28-25-22-19-16-13-10-7-2)61(54)69-42-35-32-29-26-23-20-17-14-11-8-3)56-38-39-58(71-56)60-50(5)45-53-48-52-44-49(4)59(57-37-36-43-70-57)65(52)62(63,64)66(53)60/h36-39,43-48H,6-35,40-42H2,1-5H3.
What are the key properties of 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 1013.35 g/mol, XLogP of 20.19, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71501163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).