5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene

C45H33BN2 — CID 163865910

About 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene

5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene (PubChem CID 163865910) has the molecular formula C45H33BN2 and a molecular weight of 612.59 g/mol. Its IUPAC name is 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene.

Molecular Properties

• Compound Name: 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene
• PubChem CID: 163865910
• Molecular Formula: C45H33BN2
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.27
• IUPAC Name: 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(-c3ccccc3)c3c2N4CCC3)cc1
• InChI: InChI=1S/C45H33BN2/c1-5-14-31(15-6-1)34-23-25-39-41(28-34)48(36-20-11-4-12-21-36)43-30-35(32-16-7-2-8-17-32)29-42-44(43)46(39)40-26-24-37(33-18-9-3-10-19-33)38-22-13-27-47(42)45(38)40/h1-12,14-21,23-26,28-30H,13,22,27H2
• InChIKey: UZKJQGTXEZUQSQ-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	9.38
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 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

The IUPAC name of 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene (CID 163865910) is 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene.

What is the SMILES notation for 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

The canonical SMILES for 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene is c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(-c3ccccc3)c3c2N4CCC3)cc1.

What is the InChIKey of 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

The InChIKey is UZKJQGTXEZUQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33BN2/c1-5-14-31(15-6-1)34-23-25-39-41(28-34)48(36-20-11-4-12-21-36)43-30-35(32-16-7-2-8-17-32)29-42-44(43)46(39)40-26-24-37(33-18-9-3-10-19-33)38-22-13-27-47(42)45(38)40/h1-12,14-21,23-26,28-30H,13,22,27H2.

What are the key properties of 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene has a molecular weight of 612.59 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,11,19-tetraphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene is sourced from PubChem (CID 163865910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).