12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene

C189H125B6N9 — CID 165035926

About 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene

12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene (PubChem CID 165035926) has the molecular formula C189H125B6N9 and a molecular weight of 2587.01 g/mol. Its IUPAC name is 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene.

Molecular Properties

• Compound Name: 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene
• PubChem CID: 165035926
• Molecular Formula: C189H125B6N9
• Molecular Weight: 2587.01 g/mol
• Exact Mass: 2586.06
• IUPAC Name: 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene
• SMILES: Cc1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cc4c5c(c31)N2c1ccc(C)cc1B5c1ccccc1N4c1ccccc1-c1ccccc1.c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6cc(-c7ccccc7)ccc6N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6cc(c2c4c65)N3c2ccccc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4ccccc4N4c5cc6c(cc5B5c7ccccc7N(c7ccccc7)c7cc2c3c4c75)-c2ccccc2C6)cc1
• InChI: InChI=1S/C78H51B2N3.C61H39B2N3.C50H35B2N3/c1-8-23-52(24-9-1)58-39-43-69-65(47-58)79-66-48-59(53-25-10-2-11-26-53)40-44-70(66)82-71-45-41-60(54-27-12-3-13-28-54)49-67(71)80-68-50-61(55-29-14-4-15-30-55)42-46-72(68)83(74-51-73(75(79)78(82)76(74)80)81(69)62-35-20-7-21-36-62)77-63(56-31-16-5-17-32-56)37-22-38-64(77)57-33-18-6-19-34-57;1-4-19-39(20-5-1)45-27-18-28-46(40-21-6-2-7-22-40)60(45)66-54-34-17-14-31-50(54)62-49-30-13-16-33-53(49)65-55-36-42-35-41-23-10-11-26-44(41)47(42)37-51(55)63-48-29-12-15-32-52(48)64(43-24-8-3-9-25-43)56-38-57(66)59(62)61(65)58(56)63;1-32-25-27-44-39(29-32)51-37-20-10-13-23-42(37)53(35-17-7-4-8-18-35)46-31-47-49-50(48(46)51)55(44)45-28-26-33(2)30-40(45)52(49)38-21-11-14-24-43(38)54(47)41-22-12-9-19-36(41)34-15-5-3-6-16-34/h1-51H;1-34,36-38H,35H2;3-31H,1-2H3
• InChIKey: NJLRSTXUCJLTPV-UHFFFAOYSA-N
• XLogP: 36.34
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2587.01
LogP ≤ 5	36.34
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 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene?

The IUPAC name of 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene (CID 165035926) is 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene.

What is the SMILES notation for 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene?

The canonical SMILES for 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene is Cc1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cc4c5c(c31)N2c1ccc(C)cc1B5c1ccccc1N4c1ccccc1-c1ccccc1.c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6cc(-c7ccccc7)ccc6N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6cc(c2c4c65)N3c2ccccc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4ccccc4N4c5cc6c(cc5B5c7ccccc7N(c7ccccc7)c7cc2c3c4c75)-c2ccccc2C6)cc1.

What is the InChIKey of 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene?

The InChIKey is NJLRSTXUCJLTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51B2N3.C61H39B2N3.C50H35B2N3/c1-8-23-52(24-9-1)58-39-43-69-65(47-58)79-66-48-59(53-25-10-2-11-26-53)40-44-70(66)82-71-45-41-60(54-27-12-3-13-28-54)49-67(71)80-68-50-61(55-29-14-4-15-30-55)42-46-72(68)83(74-51-73(75(79)78(82)76(74)80)81(69)62-35-20-7-21-36-62)77-63(56-31-16-5-17-32-56)37-22-38-64(77)57-33-18-6-19-34-57;1-4-19-39(20-5-1)45-27-18-28-46(40-21-6-2-7-22-40)60(45)66-54-34-17-14-31-50(54)62-49-30-13-16-33-53(49)65-55-36-42-35-41-23-10-11-26-44(41)47(42)37-51(55)63-48-29-12-15-32-52(48)64(43-24-8-3-9-25-43)56-38-57(66)59(62)61(65)58(56)63;1-32-25-27-44-39(29-32)51-37-20-10-13-23-42(37)53(35-17-7-4-8-18-35)46-31-47-49-50(48(46)51)55(44)45-28-26-33(2)30-40(45)52(49)38-21-11-14-24-43(38)54(47)41-22-12-9-19-36(41)34-15-5-3-6-16-34/h1-51H;1-34,36-38H,35H2;3-31H,1-2H3.

What are the key properties of 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene?

12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene has a molecular weight of 2587.01 g/mol, XLogP of 36.34, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-dimethyl-2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31,33-pentadecaene;2-(2,6-diphenylphenyl)-6,12,20,26,30-pentakis-phenyl-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;37-(2,6-diphenylphenyl)-2-phenyl-2,23,37-triaza-9,30-diboraundecacyclo[36.3.1.03,8.09,41.010,22.012,20.013,18.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5,7,10,12(20),13,15,17,21,24,26,28,31,33,35,38(42),39-octadecaene is sourced from PubChem (CID 165035926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).