11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C58H46BNSi — CID 162701036

About 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 162701036) has the molecular formula C58H46BNSi and a molecular weight of 795.91 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 162701036
• Molecular Formula: C58H46BNSi
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.35
• IUPAC Name: 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C58H46BNSi/c1-58(2,3)47-33-28-44(29-34-47)46-39-54-57-56(40-46)61(49-22-12-6-13-23-49,50-24-14-7-15-25-50)55-27-17-16-26-51(55)59(57)52-38-45(42-20-10-5-11-21-42)32-37-53(52)60(54)48-35-30-43(31-36-48)41-18-8-4-9-19-41/h4-40H,1-3H3
• InChIKey: WVFNCDXKERXPPJ-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 162701036) is 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is WVFNCDXKERXPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BNSi/c1-58(2,3)47-33-28-44(29-34-47)46-39-54-57-56(40-46)61(49-22-12-6-13-23-49,50-24-14-7-15-25-50)55-27-17-16-26-51(55)59(57)52-38-45(42-20-10-5-11-21-42)32-37-53(52)60(54)48-35-30-43(31-36-48)41-18-8-4-9-19-41/h4-40H,1-3H3.

What are the key properties of 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 795.91 g/mol, XLogP of 9.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-4,14,14-triphenyl-8-(4-phenylphenyl)-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 162701036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).