5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C48H32BN3 — CID 140849110

About 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 140849110) has the molecular formula C48H32BN3 and a molecular weight of 661.62 g/mol. Its IUPAC name is 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 140849110
• Molecular Formula: C48H32BN3
• Molecular Weight: 661.62 g/mol
• Exact Mass: 661.27
• IUPAC Name: 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(-c5ccccc5)cc5c2B4c2c(cccc2N5c2ccccc2)N3c2ccccc2)cc1
• InChI: InChI=1S/C48H32BN3/c1-6-17-33(18-7-1)35-29-42-47-44(31-35)52(39-25-14-5-15-26-39)45-32-36(34-19-8-2-9-20-34)30-43-48(45)49(47)46-40(50(42)37-21-10-3-11-22-37)27-16-28-41(46)51(43)38-23-12-4-13-24-38/h1-32H
• InChIKey: YKKVLBKMKSBHTQ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 140849110) is 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(-c5ccccc5)cc5c2B4c2c(cccc2N5c2ccccc2)N3c2ccccc2)cc1.

What is the InChIKey of 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is YKKVLBKMKSBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32BN3/c1-6-17-33(18-7-1)35-29-42-47-44(31-35)52(39-25-14-5-15-26-39)45-32-36(34-19-8-2-9-20-34)30-43-48(45)49(47)46-40(50(42)37-21-10-3-11-22-37)27-16-28-41(46)51(43)38-23-12-4-13-24-38/h1-32H.

What are the key properties of 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 661.62 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 140849110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).