8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

C26H24BN3O2 — CID 145073841

IUPAC8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
SMILESCC1(C)OB(c2ccc3c(c2)c(-c2ccccc2)nc2c3nc3ccccn32)OC1(C)C
InChIInChI=1S/C26H24BN3O2/c1-25(2)26(3,4)32-27(31-25)18-13-14-19-20(16-18)22(17-10-6-5-7-11-17)29-24-23(19)28-21-12-8-9-15-30(21)24/h5-16H,1-4H3
InChIKeyFVZNUOJQSFSGRN-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.00
Rot. Bonds2

About 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (PubChem CID 145073841) has the molecular formula C26H24BN3O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

Molecular Properties

Compound Name8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
PubChem CID145073841
Molecular FormulaC26H24BN3O2
Molecular Weight421.31 g/mol
Exact Mass421.20
IUPAC Name8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
SMILESCC1(C)OB(c2ccc3c(c2)c(-c2ccccc2)nc2c3nc3ccccn32)OC1(C)C
InChIInChI=1S/C26H24BN3O2/c1-25(2)26(3,4)32-27(31-25)18-13-14-19-20(16-18)22(17-10-6-5-7-11-17)29-24-23(19)28-21-12-8-9-15-30(21)24/h5-16H,1-4H3
InChIKeyFVZNUOJQSFSGRN-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-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
The IUPAC name of 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (CID 145073841) is 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.
What is the SMILES notation for 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
The canonical SMILES for 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is CC1(C)OB(c2ccc3c(c2)c(-c2ccccc2)nc2c3nc3ccccn32)OC1(C)C.
What is the InChIKey of 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
The InChIKey is FVZNUOJQSFSGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BN3O2/c1-25(2)26(3,4)32-27(31-25)18-13-14-19-20(16-18)22(17-10-6-5-7-11-17)29-24-23(19)28-21-12-8-9-15-30(21)24/h5-16H,1-4H3.
What are the key properties of 8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-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-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is sourced from PubChem (CID 145073841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).