5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine

C66H47B2N3Si — CID 155645467

About 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine

5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine (PubChem CID 155645467) has the molecular formula C66H47B2N3Si and a molecular weight of 931.83 g/mol. Its IUPAC name is 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine
• PubChem CID: 155645467
• Molecular Formula: C66H47B2N3Si
• Molecular Weight: 931.83 g/mol
• Exact Mass: 931.37
• IUPAC Name: 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine
• SMILES: c1ccc(B2c3cccc4c3N3c5c2cc(N(c2ccccc2)c2ccccc2)cc5[Si](c2ccccc2)(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c23)B4c2ccccc2)cc1
• InChI: InChI=1S/C66H47B2N3Si/c1-9-26-48(27-10-1)67-58-42-25-43-59-64(58)71-65-60(67)44-54(69(50-30-13-3-14-31-50)51-32-15-4-16-33-51)46-62(65)72(56-38-21-7-22-39-56,57-40-23-8-24-41-57)63-47-55(45-61(66(63)71)68(59)49-28-11-2-12-29-49)70(52-34-17-5-18-35-52)53-36-19-6-20-37-53/h1-47H
• InChIKey: AGCZTMXPIADQBA-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.83
LogP ≤ 5	9.45
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-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine?

The IUPAC name of 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine (CID 155645467) is 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine.

What is the SMILES notation for 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine?

The canonical SMILES for 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine is c1ccc(B2c3cccc4c3N3c5c2cc(N(c2ccccc2)c2ccccc2)cc5[Si](c2ccccc2)(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c23)B4c2ccccc2)cc1.

What is the InChIKey of 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine?

The InChIKey is AGCZTMXPIADQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47B2N3Si/c1-9-26-48(27-10-1)67-58-42-25-43-59-64(58)71-65-60(67)44-54(69(50-30-13-3-14-31-50)51-32-15-4-16-33-51)46-62(65)72(56-38-21-7-22-39-56,57-40-23-8-24-41-57)63-47-55(45-61(66(63)71)68(59)49-28-11-2-12-29-49)70(52-34-17-5-18-35-52)53-36-19-6-20-37-53/h1-47H.

What are the key properties of 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine?

5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine has a molecular weight of 931.83 g/mol, XLogP of 9.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,11-N,11-N,8,8,14,22-octakis-phenyl-1-aza-8-sila-14,22-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-5,11-diamine is sourced from PubChem (CID 155645467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).