11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene

C41H33BN2 — CID 163566354

About 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene

11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene (PubChem CID 163566354) has the molecular formula C41H33BN2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene.

Molecular Properties

• Compound Name: 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene
• PubChem CID: 163566354
• Molecular Formula: C41H33BN2
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.27
• IUPAC Name: 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)c3c1N2CCCC3
• InChI: InChI=1S/C41H33BN2/c1-28-25-38-40-39(26-28)44(32-17-9-4-10-18-32)37-27-31(29-13-5-2-6-14-29)20-22-35(37)42(40)36-23-21-33(30-15-7-3-8-16-30)34-19-11-12-24-43(38)41(34)36/h2-10,13-18,20-23,25-27H,11-12,19,24H2,1H3
• InChIKey: SRJAFFZAMDNHPK-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	8.42
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 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene?

The IUPAC name of 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene (CID 163566354) is 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene.

What is the SMILES notation for 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene?

The canonical SMILES for 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)c3c1N2CCCC3.

What is the InChIKey of 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene?

The InChIKey is SRJAFFZAMDNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BN2/c1-28-25-38-40-39(26-28)44(32-17-9-4-10-18-32)37-27-31(29-13-5-2-6-14-29)20-22-35(37)42(40)36-23-21-33(30-15-7-3-8-16-30)34-19-11-12-24-43(38)41(34)36/h2-10,13-18,20-23,25-27H,11-12,19,24H2,1H3.

What are the key properties of 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene?

11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene has a molecular weight of 564.54 g/mol, XLogP of 8.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-5,8,20-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaene is sourced from PubChem (CID 163566354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).