22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C22H18BNO2 — CID 171591053

IUPAC22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCCCCN1c2cccc3c2B2c4c(cccc4Oc4cccc1c42)O3
InChIInChI=1S/C22H18BNO2/c1-2-3-13-24-14-7-4-9-16-20(14)23-21-15(24)8-5-10-17(21)26-19-12-6-11-18(25-16)22(19)23/h4-12H,2-3,13H2,1H3
InChIKeyHBCRDVNVKXJPAP-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.67
Rot. Bonds3

About 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 171591053) has the molecular formula C22H18BNO2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID171591053
Molecular FormulaC22H18BNO2
Molecular Weight339.20 g/mol
Exact Mass339.14
IUPAC Name22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCCCCN1c2cccc3c2B2c4c(cccc4Oc4cccc1c42)O3
InChIInChI=1S/C22H18BNO2/c1-2-3-13-24-14-7-4-9-16-20(14)23-21-15(24)8-5-10-17(21)26-19-12-6-11-18(25-16)22(19)23/h4-12H,2-3,13H2,1H3
InChIKeyHBCRDVNVKXJPAP-UHFFFAOYSA-N
XLogP3.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 171591053) is 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is CCCCN1c2cccc3c2B2c4c(cccc4Oc4cccc1c42)O3.
What is the InChIKey of 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is HBCRDVNVKXJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BNO2/c1-2-3-13-24-14-7-4-9-16-20(14)23-21-15(24)8-5-10-17(21)26-19-12-6-11-18(25-16)22(19)23/h4-12H,2-3,13H2,1H3.
What are the key properties of 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 339.20 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 171591053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).