9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene

C202H168B6N6 — CID 159995113

About 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene

9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene (PubChem CID 159995113) has the molecular formula C202H168B6N6 and a molecular weight of 2744.48 g/mol. Its IUPAC name is 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene.

Molecular Properties

• Compound Name: 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
• PubChem CID: 159995113
• Molecular Formula: C202H168B6N6
• Molecular Weight: 2744.48 g/mol
• Exact Mass: 2743.39
• IUPAC Name: 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
• SMILES: Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(C)(C)c5cc(C)ccc5-7)c5cccc2c53)-c2ccc(C)cc2C4(C)C)c(C)c1.Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(C)(C)c5ccccc5-7)c5cccc2c53)-c2ccccc2C4(C)C)c(C)c1.Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)c5cccc2c53)-c2ccccc2C4(c2ccccc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C80H60B2N2.C62H56B2N2.C60H52B2N2/c1-49-41-51(3)75(52(4)42-49)81-67-37-23-39-71-77(67)83(73-45-61-59-33-19-21-35-63(59)79(65(61)47-69(73)81,55-25-11-7-12-26-55)56-27-13-8-14-28-56)72-40-24-38-68-78(72)84(71)74-46-62-60-34-20-22-36-64(60)80(57-29-15-9-16-30-57,58-31-17-10-18-32-58)66(62)48-70(74)82(68)76-53(5)43-50(2)44-54(76)6;1-33-19-21-41-43-29-55-51(31-47(43)61(9,10)45(41)27-33)63(57-37(5)23-35(3)24-38(57)6)49-15-13-18-54-59(49)65(55)53-17-14-16-50-60(53)66(54)56-30-44-42-22-20-34(2)28-46(42)62(11,12)48(44)32-52(56)64(50)58-39(7)25-36(4)26-40(58)8;1-33-25-35(3)55(36(4)26-33)61-47-21-15-23-51-57(47)63(53-29-41-39-17-11-13-19-43(39)59(7,8)45(41)31-49(53)61)52-24-16-22-48-58(52)64(51)54-30-42-40-18-12-14-20-44(40)60(9,10)46(42)32-50(54)62(48)56-37(5)27-34(2)28-38(56)6/h7-48H,1-6H3;13-32H,1-12H3;11-32H,1-10H3
• InChIKey: OHLFWWASQSTJDJ-UHFFFAOYSA-N
• XLogP: 37.92
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2744.48
LogP ≤ 5	37.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

The IUPAC name of 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene (CID 159995113) is 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene.

What is the SMILES notation for 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

The canonical SMILES for 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene is Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(C)(C)c5cc(C)ccc5-7)c5cccc2c53)-c2ccc(C)cc2C4(C)C)c(C)c1.Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(C)(C)c5ccccc5-7)c5cccc2c53)-c2ccccc2C4(C)C)c(C)c1.Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)c5cccc2c53)-c2ccccc2C4(c2ccccc2)c2ccccc2)c(C)c1.

What is the InChIKey of 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

The InChIKey is OHLFWWASQSTJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60B2N2.C62H56B2N2.C60H52B2N2/c1-49-41-51(3)75(52(4)42-49)81-67-37-23-39-71-77(67)83(73-45-61-59-33-19-21-35-63(59)79(65(61)47-69(73)81,55-25-11-7-12-26-55)56-27-13-8-14-28-56)72-40-24-38-68-78(72)84(71)74-46-62-60-34-20-22-36-64(60)80(57-29-15-9-16-30-57,58-31-17-10-18-32-58)66(62)48-70(74)82(68)76-53(5)43-50(2)44-54(76)6;1-33-19-21-41-43-29-55-51(31-47(43)61(9,10)45(41)27-33)63(57-37(5)23-35(3)24-38(57)6)49-15-13-18-54-59(49)65(55)53-17-14-16-50-60(53)66(54)56-30-44-42-22-20-34(2)28-46(42)62(11,12)48(44)32-52(56)64(50)58-39(7)25-36(4)26-40(58)8;1-33-25-35(3)55(36(4)26-33)61-47-21-15-23-51-57(47)63(53-29-41-39-17-11-13-19-43(39)59(7,8)45(41)31-49(53)61)52-24-16-22-48-58(52)64(51)54-30-42-40-18-12-14-20-44(40)60(9,10)46(42)32-50(54)62(48)56-37(5)27-34(2)28-38(56)6/h7-48H,1-6H3;13-32H,1-12H3;11-32H,1-10H3.

What are the key properties of 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene has a molecular weight of 2744.48 g/mol, XLogP of 37.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene is sourced from PubChem (CID 159995113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).