4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C217H236B4N8O5S — CID 165085310

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 165085310) has the molecular formula C217H236B4N8O5S and a molecular weight of 3111.64 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 165085310
• Molecular Formula: C217H236B4N8O5S
• Molecular Weight: 3111.64 g/mol
• Exact Mass: 3109.86
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5oc6ccccc6c5c3N4c3ccc(C(C)(C)C)cc3)c3sc4ccc(C(C)(C)C)cc4c32)cc1.CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4oc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1ccc(C(C)(C)C)cc13)c1cc(C(C)(C)C)cc3c1B2c1oc2ccc(C(C)(C)C)cc2c1N3c1cccc2c1oc1ccc(C(C)(C)C)cc12.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C64H65BN2O3.C54H55BN2OS.C52H61BN2O.C47H55BN2/c1-60(2,3)36-23-27-52-43(30-36)41-18-16-20-47(57(41)68-52)66-49-33-39(63(10,11)12)22-26-46(49)65-55-50(66)34-40(64(13,14)15)35-51(55)67(56-45-32-38(62(7,8)9)25-29-54(45)70-59(56)65)48-21-17-19-42-44-31-37(61(4,5)6)24-28-53(44)69-58(42)48;1-51(2,3)32-17-22-36(23-18-32)56-41-30-35(54(10,11)12)31-42-47(41)55(50-48(56)39-29-34(53(7,8)9)21-28-45(39)59-50)40-26-27-44-46(38-15-13-14-16-43(38)58-44)49(40)57(42)37-24-19-33(20-25-37)52(4,5)6;1-48(2,3)32-16-22-37(23-17-32)54-41-29-35(51(10,11)12)20-26-40(41)53-45-42(54)30-36(52(13,14)15)31-43(45)55(38-24-18-33(19-25-38)49(4,5)6)46-39-28-34(50(7,8)9)21-27-44(39)56-47(46)53;1-30-26-41-43-42(27-30)50(36-22-16-32(17-23-36)45(5,6)7)40-25-19-34(47(11,12)13)29-38(40)48(43)37-28-33(46(8,9)10)18-24-39(37)49(41)35-20-14-31(15-21-35)44(2,3)4/h16-35H,1-15H3;13-31H,1-12H3;16-31H,1-15H3;14-29H,1-13H3
• InChIKey: VUQMQOBNAKETPO-UHFFFAOYSA-N
• XLogP: 55.15
• TPSA: 91.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3111.64
LogP ≤ 5	55.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 165085310) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5oc6ccccc6c5c3N4c3ccc(C(C)(C)C)cc3)c3sc4ccc(C(C)(C)C)cc4c32)cc1.CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4oc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1ccc(C(C)(C)C)cc13)c1cc(C(C)(C)C)cc3c1B2c1oc2ccc(C(C)(C)C)cc2c1N3c1cccc2c1oc1ccc(C(C)(C)C)cc12.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is VUQMQOBNAKETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2O3.C54H55BN2OS.C52H61BN2O.C47H55BN2/c1-60(2,3)36-23-27-52-43(30-36)41-18-16-20-47(57(41)68-52)66-49-33-39(63(10,11)12)22-26-46(49)65-55-50(66)34-40(64(13,14)15)35-51(55)67(56-45-32-38(62(7,8)9)25-29-54(45)70-59(56)65)48-21-17-19-42-44-31-37(61(4,5)6)24-28-53(44)69-58(42)48;1-51(2,3)32-17-22-36(23-18-32)56-41-30-35(54(10,11)12)31-42-47(41)55(50-48(56)39-29-34(53(7,8)9)21-28-45(39)59-50)40-26-27-44-46(38-15-13-14-16-43(38)58-44)49(40)57(42)37-24-19-33(20-25-37)52(4,5)6;1-48(2,3)32-16-22-37(23-17-32)54-41-29-35(51(10,11)12)20-26-40(41)53-45-42(54)30-36(52(13,14)15)31-43(45)55(38-24-18-33(19-25-38)49(4,5)6)46-39-28-34(50(7,8)9)21-27-44(39)56-47(46)53;1-30-26-41-43-42(27-30)50(36-22-16-32(17-23-36)45(5,6)7)40-25-19-34(47(11,12)13)29-38(40)48(43)37-28-33(46(8,9)10)18-24-39(37)49(41)35-20-14-31(15-21-35)44(2,3)4/h16-35H,1-15H3;13-31H,1-12H3;16-31H,1-15H3;14-29H,1-13H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 3111.64 g/mol, XLogP of 55.15, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;7,14-ditert-butyl-11,17-bis(4-tert-butylphenyl)-26-oxa-3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;5,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 165085310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).