5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene

C164H112B6N22 — CID 159167080

About 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene

5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene (PubChem CID 159167080) has the molecular formula C164H112B6N22 and a molecular weight of 2455.73 g/mol. Its IUPAC name is 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene.

Molecular Properties

• Compound Name: 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene
• PubChem CID: 159167080
• Molecular Formula: C164H112B6N22
• Molecular Weight: 2455.73 g/mol
• Exact Mass: 2455.00
• IUPAC Name: 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene
• SMILES: c1ccc(-c2cnc3n2-c2ccccc2N2B3c3ccccc3-c3ccccc32)cc1.c1ccc(-c2cnc3n2-c2ccccc2N2B3c3ncc(-c4ccccc4)n3-c3ccccc32)cc1.c1ccc(N2c3ccccc3C3C2c2ccccc2B2c4ccccc4C4C(c5ccccc5N4c4ccccc4)N23)cc1.c1ccc2c(c1)B1c3ccccc3-n3c(cc4ccccc43)N1c1cc3ccccc3n1-2.c1ccc2c(c1)B1c3nccn3-c3ccccc3N1c1ccccc1-2.c1ccc2c(c1)N1B(c3nccn3-2)c2nccn2-c2ccccc21
• InChI: InChI=1S/C40H30BN3.C30H20BN5.C28H18BN3.C27H18BN3.C21H14BN3.C18H12BN5/c1-3-15-27(16-4-1)42-35-25-13-9-21-31(35)39-37(42)29-19-7-11-23-33(29)41-34-24-12-8-20-30(34)38-40(44(39)41)32-22-10-14-26-36(32)43(38)28-17-5-2-6-18-28;1-3-11-21(12-4-1)27-19-32-29-31-30-33-20-28(22-13-5-2-6-14-22)35(30)24-16-8-10-18-26(24)36(31)25-17-9-7-15-23(25)34(27)29;1-5-13-23-19(9-1)17-27-30(23)25-15-7-3-11-21(25)29-22-12-4-8-16-26(22)31-24-14-6-2-10-20(24)18-28(31)32(27)29;1-2-10-19(11-3-1)26-18-29-27-28-22-14-6-4-12-20(22)21-13-5-7-15-23(21)31(28)25-17-9-8-16-24(25)30(26)27;1-3-9-17-15(7-1)16-8-2-4-10-18(16)25-20-12-6-5-11-19(20)24-14-13-23-21(24)22(17)25;1-3-7-15-13(5-1)22-11-9-20-17(22)19-18-21-10-12-23(18)14-6-2-4-8-16(14)24(15)19/h1-26,37-40H;1-20H;1-18H;1-18H;1-14H;1-12H
• InChIKey: KLFATJIARASXPY-UHFFFAOYSA-N
• XLogP: 27.61
• TPSA: 142.70 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 5
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.73
LogP ≤ 5	27.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene?

The IUPAC name of 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene (CID 159167080) is 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene.

What is the SMILES notation for 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene?

The canonical SMILES for 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene is c1ccc(-c2cnc3n2-c2ccccc2N2B3c3ccccc3-c3ccccc32)cc1.c1ccc(-c2cnc3n2-c2ccccc2N2B3c3ncc(-c4ccccc4)n3-c3ccccc32)cc1.c1ccc(N2c3ccccc3C3C2c2ccccc2B2c4ccccc4C4C(c5ccccc5N4c4ccccc4)N23)cc1.c1ccc2c(c1)B1c3ccccc3-n3c(cc4ccccc43)N1c1cc3ccccc3n1-2.c1ccc2c(c1)B1c3nccn3-c3ccccc3N1c1ccccc1-2.c1ccc2c(c1)N1B(c3nccn3-2)c2nccn2-c2ccccc21.

What is the InChIKey of 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene?

The InChIKey is KLFATJIARASXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30BN3.C30H20BN5.C28H18BN3.C27H18BN3.C21H14BN3.C18H12BN5/c1-3-15-27(16-4-1)42-35-25-13-9-21-31(35)39-37(42)29-19-7-11-23-33(29)41-34-24-12-8-20-30(34)38-40(44(39)41)32-22-10-14-26-36(32)43(38)28-17-5-2-6-18-28;1-3-11-21(12-4-1)27-19-32-29-31-30-33-20-28(22-13-5-2-6-14-22)35(30)24-16-8-10-18-26(24)36(31)25-17-9-7-15-23(25)34(27)29;1-5-13-23-19(9-1)17-27-30(23)25-15-7-3-11-21(25)29-22-12-4-8-16-26(22)31-24-14-6-2-10-20(24)18-28(31)32(27)29;1-2-10-19(11-3-1)26-18-29-27-28-22-14-6-4-12-20(22)21-13-5-7-15-23(21)31(28)25-17-9-8-16-24(25)30(26)27;1-3-9-17-15(7-1)16-8-2-4-10-18(16)25-20-12-6-5-11-19(20)24-14-13-23-21(24)22(17)25;1-3-7-15-13(5-1)22-11-9-20-17(22)19-18-21-10-12-23(18)14-6-2-4-8-16(14)24(15)19/h1-26,37-40H;1-20H;1-18H;1-18H;1-14H;1-12H.

What are the key properties of 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene?

5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene has a molecular weight of 2455.73 g/mol, XLogP of 27.61, 5 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5,21-diphenyl-3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;9,25-diphenyl-1,9,25-triaza-17-boraoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-3,5,7,11,13,15,18,20,22,26,28,30-dodecaene;3,6,13,20,23-pentaza-1-borahexacyclo[11.11.0.02,6.07,12.014,19.020,24]tetracosa-2,4,7,9,11,14,16,18,21,23-decaene;18-phenyl-1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,16,19-triaza-14-borahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-2,4,6,8,10,12,15,17,20,22,24-undecaene;1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene is sourced from PubChem (CID 159167080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).