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

C36H25BN2 — CID 174016852

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

8,11,20-triphenyl-8,20-diaza-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 174016852) has the molecular formula C36H25BN2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 8,11,20-triphenyl-8,20-diaza-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 Name: 8,11,20-triphenyl-8,20-diaza-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: 174016852
• Molecular Formula: C36H25BN2
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.21
• IUPAC Name: 8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4N(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C36H25BN2/c1-4-14-26(15-5-1)27-24-31-30-20-10-12-22-33(30)39(29-18-8-3-9-19-29)37-32-21-11-13-23-34(32)38(35(25-27)36(31)37)28-16-6-2-7-17-28/h1-25H
• InChIKey: CUEWFAPKZKRTSH-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,11,20-triphenyl-8,20-diaza-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 8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (CID 174016852) is 8,11,20-triphenyl-8,20-diaza-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 8,11,20-triphenyl-8,20-diaza-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 8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4N(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 8,11,20-triphenyl-8,20-diaza-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 CUEWFAPKZKRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BN2/c1-4-14-26(15-5-1)27-24-31-30-20-10-12-22-33(30)39(29-18-8-3-9-19-29)37-32-21-11-13-23-34(32)38(35(25-27)36(31)37)28-16-6-2-7-17-28/h1-25H.

What are the key properties of 8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?

8,11,20-triphenyl-8,20-diaza-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 496.42 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,11,20-triphenyl-8,20-diaza-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 174016852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).