methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate

C39H39BN2O6 — CID 72724322

IUPACmethyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
SMILESCCC1=C(C)C2=C(c3ccc(C(=O)OC)cc3)c3c(C)c(CC)c(C)n3[B-](Oc3ccc(C=O)cc3)(Oc3ccc(C=O)cc3)[N+]2=C1C
InChIInChI=1S/C39H39BN2O6/c1-8-34-24(3)37-36(30-14-16-31(17-15-30)39(45)46-7)38-25(4)35(9-2)27(6)42(38)40(41(37)26(34)5,47-32-18-10-28(22-43)11-19-32)48-33-20-12-29(23-44)13-21-33/h10-23H,8-9H2,1-7H3
InChIKeyRXKWYADYRZCGPH-UHFFFAOYSA-N
MW642.56 g/mol
LogP7.51
Rot. Bonds10

About methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate

methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate (PubChem CID 72724322) has the molecular formula C39H39BN2O6 and a molecular weight of 642.56 g/mol. Its IUPAC name is methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
PubChem CID72724322
Molecular FormulaC39H39BN2O6
Molecular Weight642.56 g/mol
Exact Mass642.29
IUPAC Namemethyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
SMILESCCC1=C(C)C2=C(c3ccc(C(=O)OC)cc3)c3c(C)c(CC)c(C)n3[B-](Oc3ccc(C=O)cc3)(Oc3ccc(C=O)cc3)[N+]2=C1C
InChIInChI=1S/C39H39BN2O6/c1-8-34-24(3)37-36(30-14-16-31(17-15-30)39(45)46-7)38-25(4)35(9-2)27(6)42(38)40(41(37)26(34)5,47-32-18-10-28(22-43)11-19-32)48-33-20-12-29(23-44)13-21-33/h10-23H,8-9H2,1-7H3
InChIKeyRXKWYADYRZCGPH-UHFFFAOYSA-N
XLogP7.51
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
The IUPAC name of methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate (CID 72724322) is methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate.
What is the SMILES notation for methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
The canonical SMILES for methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate is CCC1=C(C)C2=C(c3ccc(C(=O)OC)cc3)c3c(C)c(CC)c(C)n3[B-](Oc3ccc(C=O)cc3)(Oc3ccc(C=O)cc3)[N+]2=C1C.
What is the InChIKey of methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
The InChIKey is RXKWYADYRZCGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BN2O6/c1-8-34-24(3)37-36(30-14-16-31(17-15-30)39(45)46-7)38-25(4)35(9-2)27(6)42(38)40(41(37)26(34)5,47-32-18-10-28(22-43)11-19-32)48-33-20-12-29(23-44)13-21-33/h10-23H,8-9H2,1-7H3.
What are the key properties of methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate has a molecular weight of 642.56 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5,11-diethyl-2,2-bis(4-formylphenoxy)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate is sourced from PubChem (CID 72724322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).