8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C51H61BN2O — CID 170672111

About 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 170672111) has the molecular formula C51H61BN2O and a molecular weight of 728.87 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 170672111
• Molecular Formula: C51H61BN2O
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.49
• IUPAC Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C4CCCCC4)cc4c3B(c3cc(C(C)(C)C)ccc3N4C3CC4CCC3C4)c3oc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C51H61BN2O/c1-49(2,3)35-17-21-38(22-18-35)53-43-27-34(32-13-11-10-12-14-32)28-44-46(43)52(48-47(53)39-29-36(50(4,5)6)20-24-45(39)55-48)40-30-37(51(7,8)9)19-23-41(40)54(44)42-26-31-15-16-33(42)25-31/h17-24,27-33,42H,10-16,25-26H2,1-9H3
• InChIKey: MQZSBDAKPCSGOF-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	12.31
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 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 170672111) is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3cc(C4CCCCC4)cc4c3B(c3cc(C(C)(C)C)ccc3N4C3CC4CCC3C4)c3oc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is MQZSBDAKPCSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61BN2O/c1-49(2,3)35-17-21-38(22-18-35)53-43-27-34(32-13-11-10-12-14-32)28-44-46(43)52(48-47(53)39-29-36(50(4,5)6)20-24-45(39)55-48)40-30-37(51(7,8)9)19-23-41(40)54(44)42-26-31-15-16-33(42)25-31/h17-24,27-33,42H,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-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-cyclohexyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 728.87 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 170672111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).