4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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

C207H235B4N9 — CID 158726657

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 158726657) has the molecular formula C207H235B4N9 and a molecular weight of 2892.47 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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: 158726657
• Molecular Formula: C207H235B4N9
• Molecular Weight: 2892.47 g/mol
• Exact Mass: 2890.90
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5ccccc5)cc2c43)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.Cc1cc2c3c(c1)N(c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccccc1
• InChI: InChI=1S/C66H78BN3.C52H57BN2.C50H61BN2.C39H39BN2/c1-61(2,3)43-19-29-49(30-20-43)68(50-31-21-44(22-32-50)62(4,5)6)53-41-58-60-59(42-53)70(52-35-25-46(26-36-52)64(10,11)12)57-38-28-48(66(16,17)18)40-55(57)67(60)54-39-47(65(13,14)15)27-37-56(54)69(58)51-33-23-45(24-34-51)63(7,8)9;1-49(2,3)36-18-24-40(25-19-36)54-44-28-22-38(51(7,8)9)32-42(44)53-43-33-39(52(10,11)12)23-29-45(43)55(41-26-20-37(21-27-41)50(4,5)6)47-31-35(30-46(54)48(47)53)34-16-14-13-15-17-34;1-46(2,3)32-16-22-37(23-17-32)52-41-26-20-34(48(7,8)9)28-39(41)51-40-29-35(49(10,11)12)21-27-42(40)53(38-24-18-33(19-25-38)47(4,5)6)44-31-36(50(13,14)15)30-43(52)45(44)51;1-26-22-35-37-36(23-26)42(30-16-12-9-13-17-30)34-25-28(39(5,6)7)19-21-32(34)40(37)31-20-18-27(38(2,3)4)24-33(31)41(35)29-14-10-8-11-15-29/h19-42H,1-18H3;13-33H,1-12H3;16-31H,1-15H3;8-25H,1-7H3
• InChIKey: IKOVGQFZFQTGPU-UHFFFAOYSA-N
• XLogP: 50.58
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2892.47
LogP ≤ 5	50.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 158726657) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5ccccc5)cc2c43)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.Cc1cc2c3c(c1)N(c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccccc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 IKOVGQFZFQTGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78BN3.C52H57BN2.C50H61BN2.C39H39BN2/c1-61(2,3)43-19-29-49(30-20-43)68(50-31-21-44(22-32-50)62(4,5)6)53-41-58-60-59(42-53)70(52-35-25-46(26-36-52)64(10,11)12)57-38-28-48(66(16,17)18)40-55(57)67(60)54-39-47(65(13,14)15)27-37-56(54)69(58)51-33-23-45(24-34-51)63(7,8)9;1-49(2,3)36-18-24-40(25-19-36)54-44-28-22-38(51(7,8)9)32-42(44)53-43-33-39(52(10,11)12)23-29-45(43)55(41-26-20-37(21-27-41)50(4,5)6)47-31-35(30-46(54)48(47)53)34-16-14-13-15-17-34;1-46(2,3)32-16-22-37(23-17-32)52-41-26-20-34(48(7,8)9)28-39(41)51-40-29-35(49(10,11)12)21-27-42(40)53(38-24-18-33(19-25-38)47(4,5)6)44-31-36(50(13,14)15)30-43(52)45(44)51;1-26-22-35-37-36(23-26)42(30-16-12-9-13-17-30)34-25-28(39(5,6)7)19-21-32(34)40(37)31-20-18-27(38(2,3)4)24-33(31)41(35)29-14-10-8-11-15-29/h19-42H,1-18H3;13-33H,1-12H3;16-31H,1-15H3;8-25H,1-7H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 2892.47 g/mol, XLogP of 50.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-phenyl-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;5,17-ditert-butyl-11-methyl-8,14-diphenyl-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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-nonaen-11-amine;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 158726657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).