8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

C18H12BNO — CID 174007713

IUPAC8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILESc1ccc2c(c1)NB1c3ccccc3Oc3cccc-2c31
InChIInChI=1S/C18H12BNO/c1-3-9-15-12(6-1)13-7-5-11-17-18(13)19(20-15)14-8-2-4-10-16(14)21-17/h1-11,20H
InChIKeyLUBOHSXIRLEPDO-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.99
Rot. Bonds

About 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (PubChem CID 174007713) has the molecular formula C18H12BNO and a molecular weight of 269.11 g/mol. Its IUPAC name is 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
PubChem CID174007713
Molecular FormulaC18H12BNO
Molecular Weight269.11 g/mol
Exact Mass269.10
IUPAC Name8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILESc1ccc2c(c1)NB1c3ccccc3Oc3cccc-2c31
InChIInChI=1S/C18H12BNO/c1-3-9-15-12(6-1)13-7-5-11-17-18(13)19(20-15)14-8-2-4-10-16(14)21-17/h1-11,20H
InChIKeyLUBOHSXIRLEPDO-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The IUPAC name of 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (CID 174007713) is 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The canonical SMILES for 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is c1ccc2c(c1)NB1c3ccccc3Oc3cccc-2c31.
What is the InChIKey of 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The InChIKey is LUBOHSXIRLEPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BNO/c1-3-9-15-12(6-1)13-7-5-11-17-18(13)19(20-15)14-8-2-4-10-16(14)21-17/h1-11,20H.
What are the key properties of 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene has a molecular weight of 269.11 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 174007713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).