9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene

C194H124N10 — CID 167531458

About 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene

9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene (PubChem CID 167531458) has the molecular formula C194H124N10 and a molecular weight of 2595.20 g/mol. Its IUPAC name is 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene.

Molecular Properties

• Compound Name: 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
• PubChem CID: 167531458
• Molecular Formula: C194H124N10
• Molecular Weight: 2595.20 g/mol
• Exact Mass: 2593.00
• IUPAC Name: 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c(-c3ccccc3)ccc3c4cc5c(cc4n2c31)c1ccc(-c2ccccc2)c2c3cc(C(C)(C)C)ccc3n5c12.c1ccc(-c2c3c4cccc5c6c7c(ccc6n(c3c(-c3ccccc3)c3c6cccc8c9c%10c(ccc9n(c23)c68)c2ccccc2n%10-c2ccccc2)c45)c2ccccc2n7-c2ccccc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4ccc5c(c6cccc7c8c(-c9ccccc9)c9c(c(-c%10ccccc%10)c8n5c76)c5cccc6c7c8c(ccc7n9c56)c5ccccc5n8-c5cccc(-c6ccccc6)c5)c43)c2)cc1
• InChI: InChI=1S/C78H46N4.C66H38N4.C50H40N2/c1-5-21-47(22-6-1)51-29-17-31-53(45-51)79-63-39-15-13-33-55(63)57-41-43-65-69(75(57)79)59-35-19-37-61-71-68(50-27-11-4-12-28-50)78-72(67(49-25-9-3-10-26-49)77(71)81(65)73(59)61)62-38-20-36-60-70-66(82(78)74(60)62)44-42-58-56-34-14-16-40-64(56)80(76(58)70)54-32-18-30-52(46-54)48-23-7-2-8-24-48;1-5-19-39(20-6-1)55-59-49-31-17-29-47-58-54(38-36-46-44-28-14-16-34-52(44)68(64(46)58)42-25-11-4-12-26-42)70(61(47)49)66(59)56(40-21-7-2-8-22-40)60-50-32-18-30-48-57-53(69(62(48)50)65(55)60)37-35-45-43-27-13-15-33-51(43)67(63(45)57)41-23-9-3-10-24-41;1-49(2,3)31-17-23-41-39(25-31)45-33(29-13-9-7-10-14-29)19-21-35-37-28-44-38(27-43(37)51(41)47(35)45)36-22-20-34(30-15-11-8-12-16-30)46-40-26-32(50(4,5)6)18-24-42(40)52(44)48(36)46/h1-46H;1-38H;7-28H,1-6H3
• InChIKey: AAGTXILINPGYMJ-UHFFFAOYSA-N
• XLogP: 52.28
• TPSA: 46.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2595.20
LogP ≤ 5	52.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

The IUPAC name of 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene (CID 167531458) is 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene.

What is the SMILES notation for 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

The canonical SMILES for 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene is CC(C)(C)c1ccc2c(c1)c1c(-c3ccccc3)ccc3c4cc5c(cc4n2c31)c1ccc(-c2ccccc2)c2c3cc(C(C)(C)C)ccc3n5c12.c1ccc(-c2c3c4cccc5c6c7c(ccc6n(c3c(-c3ccccc3)c3c6cccc8c9c%10c(ccc9n(c23)c68)c2ccccc2n%10-c2ccccc2)c45)c2ccccc2n7-c2ccccc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4ccc5c(c6cccc7c8c(-c9ccccc9)c9c(c(-c%10ccccc%10)c8n5c76)c5cccc6c7c8c(ccc7n9c56)c5ccccc5n8-c5cccc(-c6ccccc6)c5)c43)c2)cc1.

What is the InChIKey of 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

The InChIKey is AAGTXILINPGYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N4.C66H38N4.C50H40N2/c1-5-21-47(22-6-1)51-29-17-31-53(45-51)79-63-39-15-13-33-55(63)57-41-43-65-69(75(57)79)59-35-19-37-61-71-68(50-27-11-4-12-28-50)78-72(67(49-25-9-3-10-26-49)77(71)81(65)73(59)61)62-38-20-36-60-70-66(82(78)74(60)62)44-42-58-56-34-14-16-40-64(56)80(76(58)70)54-32-18-30-52(46-54)48-23-7-2-8-24-48;1-5-19-39(20-6-1)55-59-49-31-17-29-47-58-54(38-36-46-44-28-14-16-34-52(44)68(64(46)58)42-25-11-4-12-26-42)70(61(47)49)66(59)56(40-21-7-2-8-22-40)60-50-32-18-30-48-57-53(69(62(48)50)65(55)60)37-35-45-43-27-13-15-33-51(43)67(63(45)57)41-23-9-3-10-24-41;1-49(2,3)31-17-23-41-39(25-31)45-33(29-13-9-7-10-14-29)19-21-35-37-28-44-38(27-43(37)51(41)47(35)45)36-22-20-34(30-15-11-8-12-16-30)46-40-26-32(50(4,5)6)18-24-42(40)52(44)48(36)46/h1-46H;1-38H;7-28H,1-6H3.

What are the key properties of 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene?

9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene has a molecular weight of 2595.20 g/mol, XLogP of 52.28, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene;3,25-diphenyl-16,38-bis(3-phenylphenyl)-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;3,16,25,38-tetraphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene is sourced from PubChem (CID 167531458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).