18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C96H74B2N2O2 — CID 174104890

About 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 174104890) has the molecular formula C96H74B2N2O2 and a molecular weight of 1309.28 g/mol. Its IUPAC name is 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 174104890
• Molecular Formula: C96H74B2N2O2
• Molecular Weight: 1309.28 g/mol
• Exact Mass: 1308.59
• IUPAC Name: 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)Cc3ccccc3-c3ccc4c(c3)c3cc(-c5ccccc5)cc5c3n4-c3cc(-c4ccccc4-c4ccccc4)cc4c3B5c3ccc(C(C)(C)C)cc3O4)cc3c1B2c1cc(-c2ccccc2)cc2c4cc(-c5ccccc5)ccc4n-3c12
• InChI: InChI=1S/C96H74B2N2O2/c1-94(2,3)68-39-41-78-86(54-68)101-88-52-67(73-36-24-23-35-72(73)61-31-19-12-20-32-61)51-84-90(88)97(78)80-49-66(60-29-17-11-18-30-60)48-77-75-46-63(38-44-83(75)99(84)92(77)80)71-34-22-21-33-64(71)57-96(7,8)70-53-85-91-89(56-70)102-87-55-69(95(4,5)6)40-42-79(87)98(91)81-50-65(59-27-15-10-16-28-59)47-76-74-45-62(58-25-13-9-14-26-58)37-43-82(74)100(85)93(76)81/h9-56H,57H2,1-8H3
• InChIKey: OTBQDJYYFKEAOI-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.28
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 174104890) is 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)Cc3ccccc3-c3ccc4c(c3)c3cc(-c5ccccc5)cc5c3n4-c3cc(-c4ccccc4-c4ccccc4)cc4c3B5c3ccc(C(C)(C)C)cc3O4)cc3c1B2c1cc(-c2ccccc2)cc2c4cc(-c5ccccc5)ccc4n-3c12.

What is the InChIKey of 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is OTBQDJYYFKEAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74B2N2O2/c1-94(2,3)68-39-41-78-86(54-68)101-88-52-67(73-36-24-23-35-72(73)61-31-19-12-20-32-61)51-84-90(88)97(78)80-49-66(60-29-17-11-18-30-60)48-77-75-46-63(38-44-83(75)99(84)92(77)80)71-34-22-21-33-64(71)57-96(7,8)70-53-85-91-89(56-70)102-87-55-69(95(4,5)6)40-42-79(87)98(91)81-50-65(59-27-15-10-16-28-59)47-76-74-45-62(58-25-13-9-14-26-58)37-43-82(74)100(85)93(76)81/h9-56H,57H2,1-8H3.

What are the key properties of 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1309.28 g/mol, XLogP of 20.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-6-[2-[2-(18-tert-butyl-6,11-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)-2-methylpropyl]phenyl]-11-phenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 174104890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).