8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C17H8BNO3 — CID 145373626

IUPAC8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESc1cc2c3c(c1)Oc1cncc4c1B3c1c(cccc1O4)O2
InChIInChI=1S/C17H8BNO3/c1-3-9-15-11(5-1)21-13-7-19-8-14-17(13)18(15)16-10(20-9)4-2-6-12(16)22-14/h1-8H
InChIKeyOLZJQAWKXRLFDL-UHFFFAOYSA-N
MW285.07 g/mol
LogP1.91
Rot. Bonds

About 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 145373626) has the molecular formula C17H8BNO3 and a molecular weight of 285.07 g/mol. Its IUPAC name is 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID145373626
Molecular FormulaC17H8BNO3
Molecular Weight285.07 g/mol
Exact Mass285.06
IUPAC Name8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESc1cc2c3c(c1)Oc1cncc4c1B3c1c(cccc1O4)O2
InChIInChI=1S/C17H8BNO3/c1-3-9-15-11(5-1)21-13-7-19-8-14-17(13)18(15)16-10(20-9)4-2-6-12(16)22-14/h1-8H
InChIKeyOLZJQAWKXRLFDL-UHFFFAOYSA-N
XLogP1.91
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.07
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 145373626) is 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1cc2c3c(c1)Oc1cncc4c1B3c1c(cccc1O4)O2.
What is the InChIKey of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is OLZJQAWKXRLFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BNO3/c1-3-9-15-11(5-1)21-13-7-19-8-14-17(13)18(15)16-10(20-9)4-2-6-12(16)22-14/h1-8H.
What are the key properties of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 285.07 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 145373626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).