8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C26H24BN3O2 — CID 145073819

IUPAC8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC1(C)OB(c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C26H24BN3O2/c1-25(2)26(3,4)32-27(31-25)18-11-9-10-17(16-18)22-19-12-5-6-13-20(19)23-24(29-22)30-15-8-7-14-21(30)28-23/h5-16H,1-4H3
InChIKeyNPTJECCCFDFVAI-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.00
Rot. Bonds2

About 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 145073819) has the molecular formula C26H24BN3O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID145073819
Molecular FormulaC26H24BN3O2
Molecular Weight421.31 g/mol
Exact Mass421.20
IUPAC Name8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC1(C)OB(c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C26H24BN3O2/c1-25(2)26(3,4)32-27(31-25)18-11-9-10-17(16-18)22-19-12-5-6-13-20(19)23-24(29-22)30-15-8-7-14-21(30)28-23/h5-16H,1-4H3
InChIKeyNPTJECCCFDFVAI-UHFFFAOYSA-N
XLogP5.00
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 145073819) is 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CC1(C)OB(c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)OC1(C)C.
What is the InChIKey of 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is NPTJECCCFDFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BN3O2/c1-25(2)26(3,4)32-27(31-25)18-11-9-10-17(16-18)22-19-12-5-6-13-20(19)23-24(29-22)30-15-8-7-14-21(30)28-23/h5-16H,1-4H3.
What are the key properties of 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 421.31 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 145073819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).