5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C58H53BN2 — CID 164715244

About 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 164715244) has the molecular formula C58H53BN2 and a molecular weight of 788.89 g/mol. Its IUPAC name is 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164715244
• Molecular Formula: C58H53BN2
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.43
• IUPAC Name: 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)ccc1B3c1ccccc1N2c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C58H53BN2/c1-40-36-53-55-54(37-40)61(48-27-19-26-45(38-48)56(2,3)4)52-39-46(57(5,6)7)32-35-50(52)59(55)49-28-17-18-29-51(49)60(53)47-33-30-44(31-34-47)58(41-20-11-8-12-21-41,42-22-13-9-14-23-42)43-24-15-10-16-25-43/h8-39H,1-7H3
• InChIKey: BTLWVBDBFFWSML-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 164715244) is 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Cc1cc2c3c(c1)N(c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)ccc1B3c1ccccc1N2c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is BTLWVBDBFFWSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2/c1-40-36-53-55-54(37-40)61(48-27-19-26-45(38-48)56(2,3)4)52-39-46(57(5,6)7)32-35-50(52)59(55)49-28-17-18-29-51(49)60(53)47-33-30-44(31-34-47)58(41-20-11-8-12-21-41,42-22-13-9-14-23-42)43-24-15-10-16-25-43/h8-39H,1-7H3.

What are the key properties of 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 788.89 g/mol, XLogP of 13.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164715244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).