4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene

C198H222B3N9OS2 — CID 163677678

About 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene

4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene (PubChem CID 163677678) has the molecular formula C198H222B3N9OS2 and a molecular weight of 2840.59 g/mol. Its IUPAC name is 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
• PubChem CID: 163677678
• Molecular Formula: C198H222B3N9OS2
• Molecular Weight: 2840.59 g/mol
• Exact Mass: 2838.73
• IUPAC Name: 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
• SMILES: CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc3c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3cc(C(C)(C)C)ccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C(C)(C)C)cc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C72H70BN3O.C65H80BN3S.C61H72BN3S/c1-68(2,3)48-30-28-47(29-31-48)67-74-60-45-59-62(46-65(60)77-67)76(57-39-34-50(35-40-57)70(7,8)9)64-44-55(72(51-22-16-13-17-23-51,52-24-18-14-19-25-52)53-26-20-15-21-27-53)43-63-66(64)73(59)58-42-54(71(10,11)12)36-41-61(58)75(63)56-37-32-49(33-38-56)69(4,5)6;1-59(2,3)40-24-22-39(23-25-40)58-67-51-38-53-50(37-56(51)70-58)66-49-34-41(60(4,5)6)26-27-52(49)68(47-30-42(61(7,8)9)28-43(31-47)62(10,11)12)54-35-46(65(19,20)21)36-55(57(54)66)69(53)48-32-44(63(13,14)15)29-45(33-48)64(16,17)18;1-56(2,3)38-21-19-37(20-22-38)55-63-48-36-50-47(35-53(48)66-55)62-46-32-40(58(7,8)9)25-28-49(46)64(44-26-23-39(24-27-44)57(4,5)6)51-33-43(61(16,17)18)34-52(54(51)62)65(50)45-30-41(59(10,11)12)29-42(31-45)60(13,14)15/h13-46H,1-12H3;22-38H,1-21H3;19-36H,1-18H3
• InChIKey: JICGTEONWXBFMS-UHFFFAOYSA-N
• XLogP: 50.11
• TPSA: 71.25 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2840.59
LogP ≤ 5	50.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

The IUPAC name of 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene (CID 163677678) is 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene.

What is the SMILES notation for 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

The canonical SMILES for 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene is CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc3c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3cc(C(C)(C)C)ccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C(C)(C)C)cc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

The InChIKey is JICGTEONWXBFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70BN3O.C65H80BN3S.C61H72BN3S/c1-68(2,3)48-30-28-47(29-31-48)67-74-60-45-59-62(46-65(60)77-67)76(57-39-34-50(35-40-57)70(7,8)9)64-44-55(72(51-22-16-13-17-23-51,52-24-18-14-19-25-52)53-26-20-15-21-27-53)43-63-66(64)73(59)58-42-54(71(10,11)12)36-41-61(58)75(63)56-37-32-49(33-38-56)69(4,5)6;1-59(2,3)40-24-22-39(23-25-40)58-67-51-38-53-50(37-56(51)70-58)66-49-34-41(60(4,5)6)26-27-52(49)68(47-30-42(61(7,8)9)28-43(31-47)62(10,11)12)54-35-46(65(19,20)21)36-55(57(54)66)69(53)48-32-44(63(13,14)15)29-45(33-48)64(16,17)18;1-56(2,3)38-21-19-37(20-22-38)55-63-48-36-50-47(35-53(48)66-55)62-46-32-40(58(7,8)9)25-28-49(46)64(44-26-23-39(24-27-44)57(4,5)6)51-33-43(61(16,17)18)34-52(54(51)62)65(50)45-30-41(59(10,11)12)29-42(31-45)60(13,14)15/h13-46H,1-12H3;22-38H,1-21H3;19-36H,1-18H3.

What are the key properties of 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene has a molecular weight of 2840.59 g/mol, XLogP of 50.11, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-11-trityl-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene;4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-19-(4-tert-butylphenyl)-8,14-bis(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene is sourced from PubChem (CID 163677678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).