4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C62H61BN2 — CID 177085355

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 177085355) has the molecular formula C62H61BN2 and a molecular weight of 845.00 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 177085355
• Molecular Formula: C62H61BN2
• Molecular Weight: 845.00 g/mol
• Exact Mass: 844.49
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cccc2c43)cc1
• InChI: InChI=1S/C62H61BN2/c1-59(2,3)41-23-28-45(29-24-41)64-52-33-26-43(61(7,8)9)36-49(52)63-50-37-44(62(10,11)12)27-34-53(50)65(55-18-14-17-54(64)58(55)63)51-32-25-42(60(4,5)6)35-48(51)46-30-21-40-20-19-38-15-13-16-39-22-31-47(46)57(40)56(38)39/h13-37H,1-12H3
• InChIKey: KDDGRXYWHOBVAW-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.00
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 177085355) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cccc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is KDDGRXYWHOBVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61BN2/c1-59(2,3)41-23-28-45(29-24-41)64-52-33-26-43(61(7,8)9)36-49(52)63-50-37-44(62(10,11)12)27-34-53(50)65(55-18-14-17-54(64)58(55)63)51-32-25-42(60(4,5)6)35-48(51)46-30-21-40-20-19-38-15-13-16-39-22-31-47(46)57(40)56(38)39/h13-37H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 845.00 g/mol, XLogP of 15.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 177085355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).