5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene

C242H192N8 — CID 164998671

About 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene

5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene (PubChem CID 164998671) has the molecular formula C242H192N8 and a molecular weight of 3212.25 g/mol. Its IUPAC name is 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene.

Molecular Properties

• Compound Name: 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene
• PubChem CID: 164998671
• Molecular Formula: C242H192N8
• Molecular Weight: 3212.25 g/mol
• Exact Mass: 3209.53
• IUPAC Name: 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7cc(-c8c(-c9ccccc9)cccc8-c8ccccc8)ccc7n3c26)c45)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5ccc(-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7ccc(-c8c(-c9ccccc9)cccc8-c8ccccc8)cc7n3c26)c45)cc(C(C)(C)C)c1.c1ccc(-c2c3[nH]c4c(-n5c6ccccc6c6ccccc65)cccc4c3c3c4ccccc4n4c5c(-n6c7ccccc7c7ccccc76)cccc5c2c34)cc1
• InChI: InChI=1S/2C94H80N2.C54H32N4/c1-91(2,3)67-47-65(48-68(55-67)92(4,5)6)61-41-45-79-77(51-61)87-85-75-43-39-64(84-73(59-31-21-15-22-32-59)37-26-38-74(84)60-33-23-16-24-34-60)54-82(75)96-80-46-42-62(66-49-69(93(7,8)9)56-70(50-66)94(10,11)12)52-78(80)88(90(85)96)86-76-44-40-63(53-81(76)95(79)89(86)87)83-71(57-27-17-13-18-28-57)35-25-36-72(83)58-29-19-14-20-30-58;1-91(2,3)67-47-65(48-68(55-67)92(4,5)6)61-39-43-79-75(51-61)85-87-77-53-63(83-71(57-27-17-13-18-28-57)35-25-36-72(83)58-29-19-14-20-30-58)42-46-82(77)96-80-44-40-62(66-49-69(93(7,8)9)56-70(50-66)94(10,11)12)52-76(80)86(90(87)96)88-78-54-64(41-45-81(78)95(79)89(85)88)84-73(59-31-21-15-22-32-59)37-26-38-74(84)60-33-23-16-24-34-60;1-2-16-32(17-3-1)47-50-39-24-15-31-46(57-42-27-11-6-20-35(42)36-21-7-12-28-43(36)57)53(39)58-44-29-13-8-22-37(44)49(54(50)58)48-38-23-14-30-45(51(38)55-52(47)48)56-40-25-9-4-18-33(40)34-19-5-10-26-41(34)56/h2*13-56H,1-12H3;1-31,55H
• InChIKey: HXKSQBNHZMWNRI-UHFFFAOYSA-N
• XLogP: 67.36
• TPSA: 47.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3212.25
LogP ≤ 5	67.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene?

The IUPAC name of 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene (CID 164998671) is 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene.

What is the SMILES notation for 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene?

The canonical SMILES for 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7cc(-c8c(-c9ccccc9)cccc8-c8ccccc8)ccc7n3c26)c45)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5ccc(-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7ccc(-c8c(-c9ccccc9)cccc8-c8ccccc8)cc7n3c26)c45)cc(C(C)(C)C)c1.c1ccc(-c2c3[nH]c4c(-n5c6ccccc6c6ccccc65)cccc4c3c3c4ccccc4n4c5c(-n6c7ccccc7c7ccccc76)cccc5c2c34)cc1.

What is the InChIKey of 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene?

The InChIKey is HXKSQBNHZMWNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C94H80N2.C54H32N4/c1-91(2,3)67-47-65(48-68(55-67)92(4,5)6)61-41-45-79-77(51-61)87-85-75-43-39-64(84-73(59-31-21-15-22-32-59)37-26-38-74(84)60-33-23-16-24-34-60)54-82(75)96-80-46-42-62(66-49-69(93(7,8)9)56-70(50-66)94(10,11)12)52-78(80)88(90(85)96)86-76-44-40-63(53-81(76)95(79)89(86)87)83-71(57-27-17-13-18-28-57)35-25-36-72(83)58-29-19-14-20-30-58;1-91(2,3)67-47-65(48-68(55-67)92(4,5)6)61-39-43-79-75(51-61)85-87-77-53-63(83-71(57-27-17-13-18-28-57)35-25-36-72(83)58-29-19-14-20-30-58)42-46-82(77)96-80-44-40-62(66-49-69(93(7,8)9)56-70(50-66)94(10,11)12)52-76(80)86(90(87)96)88-78-54-64(41-45-81(78)95(79)89(85)88)84-73(59-31-21-15-22-32-59)37-26-38-74(84)60-33-23-16-24-34-60;1-2-16-32(17-3-1)47-50-39-24-15-31-46(57-42-27-11-6-20-35(42)36-21-7-12-28-43(36)57)53(39)58-44-29-13-8-22-37(44)49(54(50)58)48-38-23-14-30-45(51(38)55-52(47)48)56-40-25-9-4-18-33(40)34-19-5-10-26-41(34)56/h2*13-56H,1-12H3;1-31,55H.

What are the key properties of 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene?

5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene has a molecular weight of 3212.25 g/mol, XLogP of 67.36, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene is sourced from PubChem (CID 164998671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).