8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]

C219H221B5N10 — CID 160541829

About 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]

8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene] (PubChem CID 160541829) has the molecular formula C219H221B5N10 and a molecular weight of 3047.31 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene].

Molecular Properties

• Compound Name: 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]
• PubChem CID: 160541829
• Molecular Formula: C219H221B5N10
• Molecular Weight: 3047.31 g/mol
• Exact Mass: 3045.81
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]
• SMILES: CC(C)(C)c1cc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.c1ccc(N2c3cccc4c3B3c5c2cccc5C2(c5cccc(c53)N4c3ccccc3)c3cccc4c3B3c5c(cccc5N(c5ccccc5)c5cccc2c53)N4c2ccccc2)cc1
• InChI: InChI=1S/C61H38B2N4.C58H61BN2.C54H69BN2.C46H53BN2/c1-5-19-39(20-6-1)64-47-31-13-27-43-55(47)62-56-44(28-14-32-48(56)65(40-21-7-2-8-22-40)52-36-17-35-51(64)59(52)62)61(43)45-29-15-33-49-57(45)63-58-46(61)30-16-34-50(58)67(42-25-11-4-12-26-42)54-38-18-37-53(60(54)63)66(49)41-23-9-3-10-24-41;1-55(2,3)42-32-43(56(4,5)6)35-46(34-42)60-50-28-26-40(38-20-15-13-16-21-38)30-48(50)59-49-31-41(39-22-17-14-18-23-39)27-29-51(49)61(53-25-19-24-52(60)54(53)59)47-36-44(57(7,8)9)33-45(37-47)58(10,11)12;1-49(2,3)34-22-24-44-42(32-34)55-43-33-35(50(4,5)6)23-25-45(43)57(41-30-38(53(13,14)15)27-39(31-41)54(16,17)18)47-21-19-20-46(48(47)55)56(44)40-28-36(51(7,8)9)26-37(29-40)52(10,11)12;1-43(2,3)30-24-31(44(4,5)6)27-34(26-30)48-38-20-15-13-18-36(38)47-37-19-14-16-21-39(37)49(41-23-17-22-40(48)42(41)47)35-28-32(45(7,8)9)25-33(29-35)46(10,11)12/h1-38H;13-37H,1-12H3;19-33H,1-18H3;13-29H,1-12H3
• InChIKey: QWWSHTWYMQRIOL-UHFFFAOYSA-N
• XLogP: 49.67
• TPSA: 32.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3047.31
LogP ≤ 5	49.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]?

The IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene] (CID 160541829) is 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene].

What is the SMILES notation for 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]?

The canonical SMILES for 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene] is CC(C)(C)c1cc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.c1ccc(N2c3cccc4c3B3c5c2cccc5C2(c5cccc(c53)N4c3ccccc3)c3cccc4c3B3c5c(cccc5N(c5ccccc5)c5cccc2c53)N4c2ccccc2)cc1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]?

The InChIKey is QWWSHTWYMQRIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38B2N4.C58H61BN2.C54H69BN2.C46H53BN2/c1-5-19-39(20-6-1)64-47-31-13-27-43-55(47)62-56-44(28-14-32-48(56)65(40-21-7-2-8-22-40)52-36-17-35-51(64)59(52)62)61(43)45-29-15-33-49-57(45)63-58-46(61)30-16-34-50(58)67(42-25-11-4-12-26-42)54-38-18-37-53(60(54)63)66(49)41-23-9-3-10-24-41;1-55(2,3)42-32-43(56(4,5)6)35-46(34-42)60-50-28-26-40(38-20-15-13-16-21-38)30-48(50)59-49-31-41(39-22-17-14-18-23-39)27-29-51(49)61(53-25-19-24-52(60)54(53)59)47-36-44(57(7,8)9)33-45(37-47)58(10,11)12;1-49(2,3)34-22-24-44-42(32-34)55-43-33-35(50(4,5)6)23-25-45(43)57(41-30-38(53(13,14)15)27-39(31-41)54(16,17)18)47-21-19-20-46(48(47)55)56(44)40-28-36(51(7,8)9)26-37(29-40)52(10,11)12;1-43(2,3)30-24-31(44(4,5)6)27-34(26-30)48-38-20-15-13-18-36(38)47-37-19-14-16-21-39(37)49(41-23-17-22-40(48)42(41)47)35-28-32(45(7,8)9)25-33(29-35)46(10,11)12/h1-38H;13-37H,1-12H3;19-33H,1-18H3;13-29H,1-12H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]?

8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene] has a molecular weight of 3047.31 g/mol, XLogP of 49.67, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-ditert-butylphenyl)-4,18-diphenyl-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-8,14-bis(3,5-ditert-butylphenyl)-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;8,8',14,14'-tetraphenyl-22,22'-spirobi[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene] is sourced from PubChem (CID 160541829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).