5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene

C140H154B3N9 — CID 167694917

About 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene

5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene (PubChem CID 167694917) has the molecular formula C140H154B3N9 and a molecular weight of 1995.27 g/mol. Its IUPAC name is 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene.

Molecular Properties

• Compound Name: 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
• PubChem CID: 167694917
• Molecular Formula: C140H154B3N9
• Molecular Weight: 1995.27 g/mol
• Exact Mass: 1994.26
• IUPAC Name: 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
• SMILES: Cc1cc2c3c(c1)-n1c(-c4c(C)cccc4C)nc4cc(C(C)(C)C)cc(c41)B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cccc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cc(C(C)(C)C)cc2c1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cccc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cccc2c1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C49H56BN3.C46H50BN3.C45H48BN3/c1-29-16-15-17-30(2)42(29)45-51-38-25-33(48(9,10)11)24-37-44(38)53(45)41-28-34(49(12,13)14)27-40-43(41)50(37)36-23-20-32(47(6,7)8)26-39(36)52(40)35-21-18-31(19-22-35)46(3,4)5;1-27-22-38-41-39(23-27)50-42-35(24-32(46(10,11)12)25-36(42)48-43(50)40-28(2)14-13-15-29(40)3)47(41)34-21-18-31(45(7,8)9)26-37(34)49(38)33-19-16-30(17-20-33)44(4,5)6;1-27-14-12-15-28(2)39(27)42-47-35-25-31(45(9,10)11)24-34-41(35)49(42)37-17-13-16-36-40(37)46(34)33-23-20-30(44(6,7)8)26-38(33)48(36)32-21-18-29(19-22-32)43(3,4)5/h15-28H,1-14H3;13-26H,1-12H3;12-26H,1-11H3
• InChIKey: XMUAPHRTMSLIOC-UHFFFAOYSA-N
• XLogP: 31.05
• TPSA: 63.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1995.27
LogP ≤ 5	31.05
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 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

The IUPAC name of 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene (CID 167694917) is 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene.

What is the SMILES notation for 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

The canonical SMILES for 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene is Cc1cc2c3c(c1)-n1c(-c4c(C)cccc4C)nc4cc(C(C)(C)C)cc(c41)B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cccc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cc(C(C)(C)C)cc2c1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.Cc1cccc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cccc2c1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

The InChIKey is XMUAPHRTMSLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56BN3.C46H50BN3.C45H48BN3/c1-29-16-15-17-30(2)42(29)45-51-38-25-33(48(9,10)11)24-37-44(38)53(45)41-28-34(49(12,13)14)27-40-43(41)50(37)36-23-20-32(47(6,7)8)26-39(36)52(40)35-21-18-31(19-22-35)46(3,4)5;1-27-22-38-41-39(23-27)50-42-35(24-32(46(10,11)12)25-36(42)48-43(50)40-28(2)14-13-15-29(40)3)47(41)34-21-18-31(45(7,8)9)26-37(34)49(38)33-19-16-30(17-20-33)44(4,5)6;1-27-14-12-15-28(2)39(27)42-47-35-25-31(45(9,10)11)24-34-41(35)49(42)37-17-13-16-36-40(37)46(34)33-23-20-30(44(6,7)8)26-38(33)48(36)32-21-18-29(19-22-32)43(3,4)5/h15-28H,1-14H3;13-26H,1-12H3;12-26H,1-11H3.

What are the key properties of 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene has a molecular weight of 1995.27 g/mol, XLogP of 31.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene is sourced from PubChem (CID 167694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).