2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

C18H13BN2 — CID 154488231

IUPAC2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESc1ccc2c(c1)NB1Nc3ccccc3-c3cccc-2c31
InChIInChI=1S/C18H13BN2/c1-3-10-16-12(6-1)14-8-5-9-15-13-7-2-4-11-17(13)21-19(20-16)18(14)15/h1-11,20-21H
InChIKeyKZFOAENZMFCPDV-UHFFFAOYSA-N
MW268.13 g/mol
LogP3.57
Rot. Bonds

About 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (PubChem CID 154488231) has the molecular formula C18H13BN2 and a molecular weight of 268.13 g/mol. Its IUPAC name is 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.

Molecular Properties

Compound Name2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
PubChem CID154488231
Molecular FormulaC18H13BN2
Molecular Weight268.13 g/mol
Exact Mass268.12
IUPAC Name2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESc1ccc2c(c1)NB1Nc3ccccc3-c3cccc-2c31
InChIInChI=1S/C18H13BN2/c1-3-10-16-12(6-1)14-8-5-9-15-13-7-2-4-11-17(13)21-19(20-16)18(14)15/h1-11,20-21H
InChIKeyKZFOAENZMFCPDV-UHFFFAOYSA-N
XLogP3.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The IUPAC name of 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (CID 154488231) is 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.
What is the SMILES notation for 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The canonical SMILES for 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is c1ccc2c(c1)NB1Nc3ccccc3-c3cccc-2c31.
What is the InChIKey of 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The InChIKey is KZFOAENZMFCPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BN2/c1-3-10-16-12(6-1)14-8-5-9-15-13-7-2-4-11-17(13)21-19(20-16)18(14)15/h1-11,20-21H.
What are the key properties of 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene has a molecular weight of 268.13 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is sourced from PubChem (CID 154488231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).