7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C26H24BNO3 — CID 144904781

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)OB(c2ccc3[nH]c4c5c(ccc4c3c2)-c2ccccc2C2OC52)OC1(C)C
InChIInChI=1S/C26H24BNO3/c1-25(2)26(3,4)31-27(30-25)14-9-12-20-19(13-14)17-11-10-16-15-7-5-6-8-18(15)23-24(29-23)21(16)22(17)28-20/h5-13,23-24,28H,1-4H3
InChIKeyLYNJIYRZXIDECR-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.41
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 144904781) has the molecular formula C26H24BNO3 and a molecular weight of 409.29 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID144904781
Molecular FormulaC26H24BNO3
Molecular Weight409.29 g/mol
Exact Mass409.18
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)OB(c2ccc3[nH]c4c5c(ccc4c3c2)-c2ccccc2C2OC52)OC1(C)C
InChIInChI=1S/C26H24BNO3/c1-25(2)26(3,4)31-27(30-25)14-9-12-20-19(13-14)17-11-10-16-15-7-5-6-8-18(15)23-24(29-23)21(16)22(17)28-20/h5-13,23-24,28H,1-4H3
InChIKeyLYNJIYRZXIDECR-UHFFFAOYSA-N
XLogP5.41
TPSA46.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 144904781) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is CC1(C)OB(c2ccc3[nH]c4c5c(ccc4c3c2)-c2ccccc2C2OC52)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is LYNJIYRZXIDECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BNO3/c1-25(2)26(3,4)31-27(30-25)14-9-12-20-19(13-14)17-11-10-16-15-7-5-6-8-18(15)23-24(29-23)21(16)22(17)28-20/h5-13,23-24,28H,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 409.29 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-3-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 144904781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).