10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene

C18H11BBrNO — CID 156665746

IUPAC10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
SMILESBrc1ccc2c(c1)-c1ccccc1B1Oc3ccccc3N12
InChIInChI=1S/C18H11BBrNO/c20-12-9-10-16-14(11-12)13-5-1-2-6-15(13)19-21(16)17-7-3-4-8-18(17)22-19/h1-11H
InChIKeyPFDGZRJQFRBLRH-UHFFFAOYSA-N
MW348.01 g/mol
LogP4.36
Rot. Bonds

About 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene

10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene (PubChem CID 156665746) has the molecular formula C18H11BBrNO and a molecular weight of 348.01 g/mol. Its IUPAC name is 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene.

Molecular Properties

Compound Name10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
PubChem CID156665746
Molecular FormulaC18H11BBrNO
Molecular Weight348.01 g/mol
Exact Mass347.01
IUPAC Name10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
SMILESBrc1ccc2c(c1)-c1ccccc1B1Oc3ccccc3N12
InChIInChI=1S/C18H11BBrNO/c20-12-9-10-16-14(11-12)13-5-1-2-6-15(13)19-21(16)17-7-3-4-8-18(17)22-19/h1-11H
InChIKeyPFDGZRJQFRBLRH-UHFFFAOYSA-N
XLogP4.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.01
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
The IUPAC name of 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene (CID 156665746) is 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene.
What is the SMILES notation for 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
The canonical SMILES for 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene is Brc1ccc2c(c1)-c1ccccc1B1Oc3ccccc3N12.
What is the InChIKey of 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
The InChIKey is PFDGZRJQFRBLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BBrNO/c20-12-9-10-16-14(11-12)13-5-1-2-6-15(13)19-21(16)17-7-3-4-8-18(17)22-19/h1-11H.
What are the key properties of 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene has a molecular weight of 348.01 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 156665746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).