13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene

C187H190B4N8 — CID 163782518

About 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene

13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene (PubChem CID 163782518) has the molecular formula C187H190B4N8 and a molecular weight of 2592.88 g/mol. Its IUPAC name is 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene.

Molecular Properties

• Compound Name: 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene
• PubChem CID: 163782518
• Molecular Formula: C187H190B4N8
• Molecular Weight: 2592.88 g/mol
• Exact Mass: 2591.55
• IUPAC Name: 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene
• SMILES: Cc1cc2c3c(c1)N1CCCc4c(-c5ccccc5)ccc(c41)B3c1ccc(-c3ccccc3)c3c1N2CCC3.c1cc(C23CC4CC(CC(C4)C2)C3)c2c3c1B1c4ccc(C56CC7CC(CC(C7)C5)C6)c5c4N(CCC5)c4cc(C56CC7CC(CC(C7)C5)C6)cc(c41)N3CCC2.c1cc(C2C3CC4CC(C3)CC2C4)c2c3c1B1c4ccc(C5C6CC7CC(C6)CC5C7)c5c4N(CCC5)c4cc(C5C6CC7CC(C6)CC5C7)cc(c41)N3CCC2.c1ccc(-c2cc3c4c(c2)N2CCCc5c(-c6ccccc6)ccc(c52)B4c2ccc(-c4ccccc4)c4c2N3CCC4)cc1
• InChI: InChI=1S/2C54H63BN2.C42H33BN2.C37H31BN2/c1-3-41-43(53-25-34-14-35(26-53)16-36(15-34)27-53)5-7-45-50(41)56(9-1)47-20-40(52-22-31-11-32(23-52)13-33(12-31)24-52)21-48-49(47)55(45)46-8-6-44(42-4-2-10-57(48)51(42)46)54-28-37-17-38(29-54)19-39(18-37)30-54;1-3-43-41(50-36-18-30-12-31(20-36)21-37(50)19-30)5-7-45-53(43)56(9-1)47-26-40(49-34-14-28-11-29(16-34)17-35(49)15-28)27-48-52(47)55(45)46-8-6-42(44-4-2-10-57(48)54(44)46)51-38-22-32-13-33(24-38)25-39(51)23-32;1-4-12-28(13-5-1)31-26-38-40-39(27-31)45-25-11-19-35-33(30-16-8-3-9-17-30)21-23-37(42(35)45)43(40)36-22-20-32(29-14-6-2-7-15-29)34-18-10-24-44(38)41(34)36;1-24-22-33-35-34(23-24)40-21-9-15-30-28(26-12-6-3-7-13-26)17-19-32(37(30)40)38(35)31-18-16-27(25-10-4-2-5-11-25)29-14-8-20-39(33)36(29)31/h5-8,20-21,31-39H,1-4,9-19,22-30H2;5-8,26-39,49-51H,1-4,9-25H2;1-9,12-17,20-23,26-27H,10-11,18-19,24-25H2;2-7,10-13,16-19,22-23H,8-9,14-15,20-21H2,1H3
• InChIKey: MPTYPTFNSLYKLI-UHFFFAOYSA-N
• XLogP: 35.66
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2592.88
LogP ≤ 5	35.66
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 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene?

The IUPAC name of 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene (CID 163782518) is 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene.

What is the SMILES notation for 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene?

The canonical SMILES for 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene is Cc1cc2c3c(c1)N1CCCc4c(-c5ccccc5)ccc(c41)B3c1ccc(-c3ccccc3)c3c1N2CCC3.c1cc(C23CC4CC(CC(C4)C2)C3)c2c3c1B1c4ccc(C56CC7CC(CC(C7)C5)C6)c5c4N(CCC5)c4cc(C56CC7CC(CC(C7)C5)C6)cc(c41)N3CCC2.c1cc(C2C3CC4CC(C3)CC2C4)c2c3c1B1c4ccc(C5C6CC7CC(C6)CC5C7)c5c4N(CCC5)c4cc(C5C6CC7CC(C6)CC5C7)cc(c41)N3CCC2.c1ccc(-c2cc3c4c(c2)N2CCCc5c(-c6ccccc6)ccc(c52)B4c2ccc(-c4ccccc4)c4c2N3CCC4)cc1.

What is the InChIKey of 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene?

The InChIKey is MPTYPTFNSLYKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H63BN2.C42H33BN2.C37H31BN2/c1-3-41-43(53-25-34-14-35(26-53)16-36(15-34)27-53)5-7-45-50(41)56(9-1)47-20-40(52-22-31-11-32(23-52)13-33(12-31)24-52)21-48-49(47)55(45)46-8-6-44(42-4-2-10-57(48)51(42)46)54-28-37-17-38(29-54)19-39(18-37)30-54;1-3-43-41(50-36-18-30-12-31(20-36)21-37(50)19-30)5-7-45-53(43)56(9-1)47-26-40(49-34-14-28-11-29(16-34)17-35(49)15-28)27-48-52(47)55(45)46-8-6-42(44-4-2-10-57(48)54(44)46)51-38-22-32-13-33(24-38)25-39(51)23-32;1-4-12-28(13-5-1)31-26-38-40-39(27-31)45-25-11-19-35-33(30-16-8-3-9-17-30)21-23-37(42(35)45)43(40)36-22-20-32(29-14-6-2-7-15-29)34-18-10-24-44(38)41(34)36;1-24-22-33-35-34(23-24)40-21-9-15-30-28(26-12-6-3-7-13-26)17-19-32(37(30)40)38(35)31-18-16-27(25-10-4-2-5-11-25)29-14-8-20-39(33)36(29)31/h5-8,20-21,31-39H,1-4,9-19,22-30H2;5-8,26-39,49-51H,1-4,9-25H2;1-9,12-17,20-23,26-27H,10-11,18-19,24-25H2;2-7,10-13,16-19,22-23H,8-9,14-15,20-21H2,1H3.

What are the key properties of 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene?

13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene has a molecular weight of 2592.88 g/mol, XLogP of 35.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-5,21-diphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-triphenyl-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(1-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene;5,13,21-tris(2-adamantyl)-10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11,13,15(25),20,22,24(26)-nonaene is sourced from PubChem (CID 163782518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).