4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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

C59H63BN2 — CID 174082081

About 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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

4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 174082081) has the molecular formula C59H63BN2 and a molecular weight of 810.98 g/mol. Its IUPAC name is 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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: 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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: 174082081
• Molecular Formula: C59H63BN2
• Molecular Weight: 810.98 g/mol
• Exact Mass: 810.51
• IUPAC Name: 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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)cc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(C(C)(C5=C=CC=C5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C59H63BN2/c1-55(2,3)39-26-30-46(31-27-39)61-50-33-29-43(57(7,8)9)35-49(50)60-48-32-28-44(58(10,11)12)36-51(48)62(47-25-19-24-42(34-47)56(4,5)6)53-38-45(37-52(61)54(53)60)59(13,41-22-17-18-23-41)40-20-15-14-16-21-40/h14-22,24-38H,1-13H3
• InChIKey: LJDBLZOJDUCRBT-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.98
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 174082081) is 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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)cc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(C(C)(C5=C=CC=C5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 LJDBLZOJDUCRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63BN2/c1-55(2,3)39-26-30-46(31-27-39)61-50-33-29-43(57(7,8)9)35-49(50)60-48-32-28-44(58(10,11)12)36-51(48)62(47-25-19-24-42(34-47)56(4,5)6)53-38-45(37-52(61)54(53)60)59(13,41-22-17-18-23-41)40-20-15-14-16-21-40/h14-22,24-38H,1-13H3.

What are the key properties of 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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?

4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 810.98 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-(1-cyclopenta-1,2,4-trien-1-yl-1-phenylethyl)-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 174082081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).