5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C55H53BN2S — CID 170723944

About 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 170723944) has the molecular formula C55H53BN2S and a molecular weight of 784.92 g/mol. Its IUPAC name is 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 170723944
• Molecular Formula: C55H53BN2S
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.40
• IUPAC Name: 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C55H53BN2S/c1-34-30-48-51-49(31-34)58(40-26-20-36(21-27-40)53(2,3)4)47-33-38(55(8,9)10)23-29-45(47)56(51)44-28-22-37(54(5,6)7)32-46(44)57(48)39-24-18-35(19-25-39)41-15-13-16-43-42-14-11-12-17-50(42)59-52(41)43/h11-33H,1-10H3
• InChIKey: QZKWZDBIRKJLBB-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	14.01
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 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 170723944) is 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QZKWZDBIRKJLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BN2S/c1-34-30-48-51-49(31-34)58(40-26-20-36(21-27-40)53(2,3)4)47-33-38(55(8,9)10)23-29-45(47)56(51)44-28-22-37(54(5,6)7)32-46(44)57(48)39-24-18-35(19-25-39)41-15-13-16-43-42-14-11-12-17-50(42)59-52(41)43/h11-33H,1-10H3.

What are the key properties of 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 784.92 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 170723944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).