8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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

C49H61BN2 — CID 170672076

About 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 170672076) has the molecular formula C49H61BN2 and a molecular weight of 688.85 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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: 170672076
• Molecular Formula: C49H61BN2
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.49
• IUPAC Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(C4CC5CCC4C5)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C49H61BN2/c1-47(2,3)35-17-21-38(22-18-35)51-41-23-19-36(48(4,5)6)29-39(41)50-40-30-37(49(7,8)9)20-24-42(40)52(43-26-31-15-16-33(43)25-31)45-28-34(27-44(51)46(45)50)32-13-11-10-12-14-32/h17-24,27-33,43H,10-16,25-26H2,1-9H3
• InChIKey: HYKYPDBNHYRCQV-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	11.57
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 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 170672076) is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(C4CC5CCC4C5)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 HYKYPDBNHYRCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61BN2/c1-47(2,3)35-17-21-38(22-18-35)51-41-23-19-36(48(4,5)6)29-39(41)50-40-30-37(49(7,8)9)20-24-42(40)52(43-26-31-15-16-33(43)25-31)45-28-34(27-44(51)46(45)50)32-13-11-10-12-14-32/h17-24,27-33,43H,10-16,25-26H2,1-9H3.

What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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?

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 688.85 g/mol, XLogP of 11.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-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 170672076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).