9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine

C55H44BN3OSi — CID 147738536

About 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine

9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine (PubChem CID 147738536) has the molecular formula C55H44BN3OSi and a molecular weight of 801.88 g/mol. Its IUPAC name is 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine
• PubChem CID: 147738536
• Molecular Formula: C55H44BN3OSi
• Molecular Weight: 801.88 g/mol
• Exact Mass: 801.33
• IUPAC Name: 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine
• SMILES: C[Si](C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2
• InChI: InChI=1S/C55H44BN3OSi/c1-61(2,3)45-36-51-55-52(37-45)60-53-38-49(58(41-25-13-6-14-26-41)42-27-15-7-16-28-42)46-31-19-20-32-47(46)54(53)56(55)48-34-33-44(35-50(48)59(51)43-29-17-8-18-30-43)57(39-21-9-4-10-22-39)40-23-11-5-12-24-40/h4-38H,1-3H3
• InChIKey: GZWAZUQMFAAPCK-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.88
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine?

The IUPAC name of 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine (CID 147738536) is 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine.

What is the SMILES notation for 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine?

The canonical SMILES for 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine is C[Si](C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.

What is the InChIKey of 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine?

The InChIKey is GZWAZUQMFAAPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44BN3OSi/c1-61(2,3)45-36-51-55-52(37-45)60-53-38-49(58(41-25-13-6-14-26-41)42-27-15-7-16-28-42)46-31-19-20-32-47(46)54(53)56(55)48-34-33-44(35-50(48)59(51)43-29-17-8-18-30-43)57(39-21-9-4-10-22-39)40-23-11-5-12-24-40/h4-38H,1-3H3.

What are the key properties of 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine?

9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine has a molecular weight of 801.88 g/mol, XLogP of 12.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine is sourced from PubChem (CID 147738536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).