9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene

C168H163B3N6O5SSi — CID 165079615

About 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene

9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene (PubChem CID 165079615) has the molecular formula C168H163B3N6O5SSi and a molecular weight of 2438.78 g/mol. Its IUPAC name is 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene.

Molecular Properties

• Compound Name: 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene
• PubChem CID: 165079615
• Molecular Formula: C168H163B3N6O5SSi
• Molecular Weight: 2438.78 g/mol
• Exact Mass: 2437.25
• IUPAC Name: 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1oc4ccccc4c1B3c1cc3oc4c(c3cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)c1ccc(C(C)(C)C)cc1-4.Cc1cc2c3c(c1)N(c1cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c1)c1sc4ccccc4c1B3c1cc3oc4c(c3cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.Cc1cc2c3c(c1)N(c1ccccc1)c1oc4c(c1B3c1cc3oc5c(c3cc1N2c1ccccc1)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C65H59BN2OSSi.C56H55BN2O2.C47H49BN2O2/c1-42-37-54-60-55(38-42)68(45-21-20-28-49(39-45)71(46-22-12-9-13-23-46,47-24-14-10-15-25-47)48-26-16-11-17-27-48)62-59(50-29-18-19-30-57(50)70-62)66(60)52-41-56-51(58-61(69-56)65(7,8)36-35-64(58,5)6)40-53(52)67(54)44-33-31-43(32-34-44)63(2,3)4;1-32-27-44-50-45(28-32)59(37-24-19-34(20-25-37)54(5,6)7)52-49(38-15-13-14-16-46(38)61-52)57(50)42-31-47-40(30-43(42)58(44)36-22-17-33(18-23-36)53(2,3)4)48-51(60-47)39-29-35(55(8,9)10)21-26-41(39)56(48,11)12;1-28-24-34-39-35(25-28)50(30-18-14-11-15-19-30)43-40(38-42(52-43)47(8,9)23-21-45(38,4)5)48(39)32-27-36-31(26-33(32)49(34)29-16-12-10-13-17-29)37-41(51-36)46(6,7)22-20-44(37,2)3/h9-34,37-41H,35-36H2,1-8H3;13-31H,1-12H3;10-19,24-27H,20-23H2,1-9H3
• InChIKey: UXALYEGWUIVHJQ-UHFFFAOYSA-N
• XLogP: 37.95
• TPSA: 85.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.78
LogP ≤ 5	37.95
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 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene?

The IUPAC name of 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene (CID 165079615) is 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene.

What is the SMILES notation for 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene?

The canonical SMILES for 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1oc4ccccc4c1B3c1cc3oc4c(c3cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)c1ccc(C(C)(C)C)cc1-4.Cc1cc2c3c(c1)N(c1cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c1)c1sc4ccccc4c1B3c1cc3oc4c(c3cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.Cc1cc2c3c(c1)N(c1ccccc1)c1oc4c(c1B3c1cc3oc5c(c3cc1N2c1ccccc1)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene?

The InChIKey is UXALYEGWUIVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59BN2OSSi.C56H55BN2O2.C47H49BN2O2/c1-42-37-54-60-55(38-42)68(45-21-20-28-49(39-45)71(46-22-12-9-13-23-46,47-24-14-10-15-25-47)48-26-16-11-17-27-48)62-59(50-29-18-19-30-57(50)70-62)66(60)52-41-56-51(58-61(69-56)65(7,8)36-35-64(58,5)6)40-53(52)67(54)44-33-31-43(32-34-44)63(2,3)4;1-32-27-44-50-45(28-32)59(37-24-19-34(20-25-37)54(5,6)7)52-49(38-15-13-14-16-46(38)61-52)57(50)42-31-47-40(30-43(42)58(44)36-22-17-33(18-23-36)53(2,3)4)48-51(60-47)39-29-35(55(8,9)10)21-26-41(39)56(48,11)12;1-28-24-34-39-35(25-28)50(30-18-14-11-15-19-30)43-40(38-42(52-43)47(8,9)23-21-45(38,4)5)48(39)32-27-36-31(26-33(32)49(34)29-16-12-10-13-17-29)37-41(51-36)46(6,7)22-20-44(37,2)3/h9-34,37-41H,35-36H2,1-8H3;13-31H,1-12H3;10-19,24-27H,20-23H2,1-9H3.

What are the key properties of 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene?

9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene has a molecular weight of 2438.78 g/mol, XLogP of 37.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-18,24-bis(4-tert-butylphenyl)-13,13,21-trimethyl-5,26-dioxa-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,15.06,14.07,12.023,34.025,33.027,32]tetratriaconta-2,4(15),6(14),7(12),8,10,16,19(34),20,22,25(33),27,29,31-tetradecaene;[3-[17-(4-tert-butylphenyl)-14,22,22,25,25-pentamethyl-27-oxa-9-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),18,20(28),21(26),29-undecaen-11-yl]phenyl]-triphenylsilane;4,4,7,7,14,22,22,25,25-nonamethyl-11,17-diphenyl-9,27-dioxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.020,28.021,26]hentriaconta-2(10),3(8),12,14,16(31),18,20(28),21(26),29-nonaene is sourced from PubChem (CID 165079615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).