5,8,20-triphenyl-11-propan-2-yl-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

C43H37BN2 — CID 163566356

About 5,8,20-triphenyl-11-propan-2-yl-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

5,8,20-triphenyl-11-propan-2-yl-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 163566356) has the molecular formula C43H37BN2 and a molecular weight of 592.60 g/mol. Its IUPAC name is 5,8,20-triphenyl-11-propan-2-yl-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: 5,8,20-triphenyl-11-propan-2-yl-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: 163566356
• Molecular Formula: C43H37BN2
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.30
• IUPAC Name: 5,8,20-triphenyl-11-propan-2-yl-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: CC(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)c3c1N2CCCC3
• InChI: InChI=1S/C43H37BN2/c1-29(2)33-27-40-42-41(28-33)46(34-18-10-5-11-19-34)39-26-32(30-14-6-3-7-15-30)21-23-37(39)44(42)38-24-22-35(31-16-8-4-9-17-31)36-20-12-13-25-45(40)43(36)38/h3-11,14-19,21-24,26-29H,12-13,20,25H2,1-2H3
• InChIKey: VTWMXSWVIDDTLN-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	9.23
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 5,8,20-triphenyl-11-propan-2-yl-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 5,8,20-triphenyl-11-propan-2-yl-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 163566356) is 5,8,20-triphenyl-11-propan-2-yl-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 5,8,20-triphenyl-11-propan-2-yl-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 5,8,20-triphenyl-11-propan-2-yl-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 CC(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)c3c1N2CCCC3.

What is the InChIKey of 5,8,20-triphenyl-11-propan-2-yl-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 VTWMXSWVIDDTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37BN2/c1-29(2)33-27-40-42-41(28-33)46(34-18-10-5-11-19-34)39-26-32(30-14-6-3-7-15-30)21-23-37(39)44(42)38-24-22-35(31-16-8-4-9-17-31)36-20-12-13-25-45(40)43(36)38/h3-11,14-19,21-24,26-29H,12-13,20,25H2,1-2H3.

What are the key properties of 5,8,20-triphenyl-11-propan-2-yl-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?

5,8,20-triphenyl-11-propan-2-yl-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 592.60 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,20-triphenyl-11-propan-2-yl-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 163566356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).