5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C75H74B2N4 — CID 170600499

About 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 170600499) has the molecular formula C75H74B2N4 and a molecular weight of 1053.07 g/mol. Its IUPAC name is 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 170600499
• Molecular Formula: C75H74B2N4
• Molecular Weight: 1053.07 g/mol
• Exact Mass: 1052.61
• IUPAC Name: 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C4=CCCC=C4)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1c(C)cc(-c2ccccc2)cc1C)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1
• InChI: InChI=1S/C75H74B2N4/c1-47-36-68-71-69(37-47)79(73-52(6)40-57(41-53(73)7)55-28-20-15-21-29-55)65-46-67-66(80(60-30-22-16-23-31-60)77(81(67)61-32-24-17-25-33-61)70-48(2)42-59(43-49(70)3)75(11,12)13)45-63(65)76(71)62-35-34-58(74(8,9)10)44-64(62)78(68)72-50(4)38-56(39-51(72)5)54-26-18-14-19-27-54/h14,16-20,22-46H,15,21H2,1-13H3
• InChIKey: OFIROMSKKVREKX-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.07
LogP ≤ 5	17.61
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 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 170600499) is 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C4=CCCC=C4)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1c(C)cc(-c2ccccc2)cc1C)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1.

What is the InChIKey of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is OFIROMSKKVREKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H74B2N4/c1-47-36-68-71-69(37-47)79(73-52(6)40-57(41-53(73)7)55-28-20-15-21-29-55)65-46-67-66(80(60-30-22-16-23-31-60)77(81(67)61-32-24-17-25-33-61)70-48(2)42-59(43-49(70)3)75(11,12)13)45-63(65)76(71)62-35-34-58(74(8,9)10)44-64(62)78(68)72-50(4)38-56(39-51(72)5)54-26-18-14-19-27-54/h14,16-20,22-46H,15,21H2,1-13H3.

What are the key properties of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 1053.07 g/mol, XLogP of 17.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 170600499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).