4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C45H41B3N6O6 — CID 144725444

IUPAC4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1B1N(c2ccccc2)B(N2C(=O)C3C4C=CC(C4)C3C2=O)N(c2ccccc2)B(N2C(=O)C3C4C=CC(C4)C3C2O)N1c1ccccc1
InChIInChI=1S/C45H41B3N6O6/c55-40-34-25-16-17-26(22-25)35(34)41(56)49(40)46-52(31-10-4-1-5-11-31)47(50-42(57)36-27-18-19-28(23-27)37(36)43(50)58)54(33-14-8-3-9-15-33)48(53(46)32-12-6-2-7-13-32)51-44(59)38-29-20-21-30(24-29)39(38)45(51)60/h1-21,25-30,34-40,55H,22-24H2
InChIKeyASEYVEGIMLHJMU-UHFFFAOYSA-N
MW794.30 g/mol
LogP3.69
Rot. Bonds6

About 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 144725444) has the molecular formula C45H41B3N6O6 and a molecular weight of 794.30 g/mol. Its IUPAC name is 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID144725444
Molecular FormulaC45H41B3N6O6
Molecular Weight794.30 g/mol
Exact Mass794.34
IUPAC Name4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1B1N(c2ccccc2)B(N2C(=O)C3C4C=CC(C4)C3C2=O)N(c2ccccc2)B(N2C(=O)C3C4C=CC(C4)C3C2O)N1c1ccccc1
InChIInChI=1S/C45H41B3N6O6/c55-40-34-25-16-17-26(22-25)35(34)41(56)49(40)46-52(31-10-4-1-5-11-31)47(50-42(57)36-27-18-19-28(23-27)37(36)43(50)58)54(33-14-8-3-9-15-33)48(53(46)32-12-6-2-7-13-32)51-44(59)38-29-20-21-30(24-29)39(38)45(51)60/h1-21,25-30,34-40,55H,22-24H2
InChIKeyASEYVEGIMLHJMU-UHFFFAOYSA-N
XLogP3.69
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 144725444) is 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1B1N(c2ccccc2)B(N2C(=O)C3C4C=CC(C4)C3C2=O)N(c2ccccc2)B(N2C(=O)C3C4C=CC(C4)C3C2O)N1c1ccccc1.
What is the InChIKey of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ASEYVEGIMLHJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41B3N6O6/c55-40-34-25-16-17-26(22-25)35(34)41(56)49(40)46-52(31-10-4-1-5-11-31)47(50-42(57)36-27-18-19-28(23-27)37(36)43(50)58)54(33-14-8-3-9-15-33)48(53(46)32-12-6-2-7-13-32)51-44(59)38-29-20-21-30(24-29)39(38)45(51)60/h1-21,25-30,34-40,55H,22-24H2.
What are the key properties of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 794.30 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 144725444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).