17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene

C179H218B4N8 — CID 163611367

About 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene

17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene (PubChem CID 163611367) has the molecular formula C179H218B4N8 and a molecular weight of 2525.02 g/mol. Its IUPAC name is 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
• PubChem CID: 163611367
• Molecular Formula: C179H218B4N8
• Molecular Weight: 2525.02 g/mol
• Exact Mass: 2523.77
• IUPAC Name: 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(C(C)(C)C)cc2c43)C2(C)CCCCC52C)c1.Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C48H61BN2.2C45H55BN2.C41H47BN2/c1-43(2,3)30-18-17-19-34(24-30)50-38-27-31(44(4,5)6)20-21-36(38)49-37-26-32(45(7,8)9)25-35-42(37)51(48(14)23-16-15-22-47(35,48)13)40-29-33(46(10,11)12)28-39(50)41(40)49;1-28-23-37-39-38(24-28)48-40-33(44(11)21-13-14-22-45(44,48)12)25-31(43(8,9)10)27-35(40)46(39)34-26-30(42(5,6)7)17-20-36(34)47(37)32-18-15-29(16-19-32)41(2,3)4;1-28-22-37-39-38(23-28)48-40-33(44(11)20-13-14-21-45(44,48)12)25-31(43(8,9)10)26-35(40)46(39)34-19-18-30(42(5,6)7)27-36(34)47(37)32-17-15-16-29(24-32)41(2,3)4;1-26-23-34-36-35(24-26)44-37-30(40(8)21-10-11-22-41(40,44)9)13-12-14-31(37)42(36)32-25-28(39(5,6)7)17-20-33(32)43(34)29-18-15-27(16-19-29)38(2,3)4/h17-21,24-29H,15-16,22-23H2,1-14H3;15-20,23-27H,13-14,21-22H2,1-12H3;15-19,22-27H,13-14,20-21H2,1-12H3;12-20,23-25H,10-11,21-22H2,1-9H3
• InChIKey: HGFAOLZIACMMBX-UHFFFAOYSA-N
• XLogP: 40.66
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2525.02
LogP ≤ 5	40.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

The IUPAC name of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene (CID 163611367) is 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(C(C)(C)C)cc2c43)C2(C)CCCCC52C)c1.Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

The InChIKey is HGFAOLZIACMMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61BN2.2C45H55BN2.C41H47BN2/c1-43(2,3)30-18-17-19-34(24-30)50-38-27-31(44(4,5)6)20-21-36(38)49-37-26-32(45(7,8)9)25-35-42(37)51(48(14)23-16-15-22-47(35,48)13)40-29-33(46(10,11)12)28-39(50)41(40)49;1-28-23-37-39-38(24-28)48-40-33(44(11)21-13-14-22-45(44,48)12)25-31(43(8,9)10)27-35(40)46(39)34-26-30(42(5,6)7)17-20-36(34)47(37)32-18-15-29(16-19-32)41(2,3)4;1-28-22-37-39-38(23-28)48-40-33(44(11)20-13-14-21-45(44,48)12)25-31(43(8,9)10)26-35(40)46(39)34-19-18-30(42(5,6)7)27-36(34)47(37)32-17-15-16-29(24-32)41(2,3)4;1-26-23-34-36-35(24-26)44-37-30(40(8)21-10-11-22-41(40,44)9)13-12-14-31(37)42(36)32-25-28(39(5,6)7)17-20-33(32)43(34)29-18-15-27(16-19-29)38(2,3)4/h17-21,24-29H,15-16,22-23H2,1-14H3;15-20,23-27H,13-14,21-22H2,1-12H3;15-19,22-27H,13-14,20-21H2,1-12H3;12-20,23-25H,10-11,21-22H2,1-9H3.

What are the key properties of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene has a molecular weight of 2525.02 g/mol, XLogP of 40.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 163611367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).