11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione

C140H60N8O10 — CID 161327069

About 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione

11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione (PubChem CID 161327069) has the molecular formula C140H60N8O10 and a molecular weight of 2014.07 g/mol. Its IUPAC name is 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione.

Molecular Properties

• Compound Name: 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione
• PubChem CID: 161327069
• Molecular Formula: C140H60N8O10
• Molecular Weight: 2014.07 g/mol
• Exact Mass: 2012.44
• IUPAC Name: 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione
• SMILES: O=C1NC(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10c(ccc(c%11ccc(c%12ccc(c%13ccc1c2c%133)c4c%125)c6c%117)c%108)C(=O)NC9=O.O=C1NC(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10c(ccc(c%11ccc(c%12ccc(c%13ccc1c2c%133)c4c%125)c6c%117)c8%10)c(=O)n1c2ccccc2nc91.O=C1c2ccc3c4ccc5c6ccc7c(=O)n8c9ccccc9nc8c8ccc(c9ccc(c%10ccc(c2c3%10)C(=O)N1c1ccccc1)c4c59)c6c78
• InChI: InChI=1S/C50H21N3O3.C46H21N3O3.C44H18N2O4/c54-48-34-18-14-30-26-10-6-22-21-5-9-25-29-13-17-33-45-36(50(56)53-38-4-2-1-3-37(38)51-47(33)53)20-16-32(43(29)45)28-12-8-24(39(21)41(25)28)23-7-11-27(42(26)40(22)23)31-15-19-35(49(55)52-48)46(34)44(30)31;50-44-33-20-16-29-25-12-10-23-27-14-18-31-41-32(46(52)49-36-9-5-4-8-35(36)47-43(31)49)19-15-28(39(27)41)24-11-13-26(38(25)37(23)24)30-17-21-34(42(33)40(29)30)45(51)48(44)22-6-2-1-3-7-22;47-41-29-13-9-25-21-5-1-17-18-2-6-23-27-11-15-31-40-32(44(50)46-43(31)49)16-12-28(38(27)40)24-8-4-20(34(18)36(23)24)19-3-7-22(35(21)33(17)19)26-10-14-30(42(48)45-41)39(29)37(25)26/h1-20H,(H,52,54,55);1-21H;1-16H,(H,45,47,48)(H,46,49,50)
• InChIKey: VKXINHIETFHYOZ-UHFFFAOYSA-N
• XLogP: 30.65
• TPSA: 244.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.07
LogP ≤ 5	30.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione?

The IUPAC name of 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione (CID 161327069) is 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione.

What is the SMILES notation for 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione?

The canonical SMILES for 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione is O=C1NC(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10c(ccc(c%11ccc(c%12ccc(c%13ccc1c2c%133)c4c%125)c6c%117)c%108)C(=O)NC9=O.O=C1NC(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10c(ccc(c%11ccc(c%12ccc(c%13ccc1c2c%133)c4c%125)c6c%117)c8%10)c(=O)n1c2ccccc2nc91.O=C1c2ccc3c4ccc5c6ccc7c(=O)n8c9ccccc9nc8c8ccc(c9ccc(c%10ccc(c2c3%10)C(=O)N1c1ccccc1)c4c59)c6c78.

What is the InChIKey of 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione?

The InChIKey is VKXINHIETFHYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H21N3O3.C46H21N3O3.C44H18N2O4/c54-48-34-18-14-30-26-10-6-22-21-5-9-25-29-13-17-33-45-36(50(56)53-38-4-2-1-3-37(38)51-47(33)53)20-16-32(43(29)45)28-12-8-24(39(21)41(25)28)23-7-11-27(42(26)40(22)23)31-15-19-35(49(55)52-48)46(34)44(30)31;50-44-33-20-16-29-25-12-10-23-27-14-18-31-41-32(46(52)49-36-9-5-4-8-35(36)47-43(31)49)19-15-28(39(27)41)24-11-13-26(38(25)37(23)24)30-17-21-34(42(33)40(29)30)45(51)48(44)22-6-2-1-3-7-22;47-41-29-13-9-25-21-5-1-17-18-2-6-23-27-11-15-31-40-32(44(50)46-43(31)49)16-12-28(38(27)40)24-8-4-20(34(18)36(23)24)19-3-7-22(35(21)33(17)19)26-10-14-30(42(48)45-41)39(29)37(25)26/h1-20H,(H,52,54,55);1-21H;1-16H,(H,45,47,48)(H,46,49,50).

What are the key properties of 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione?

11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione has a molecular weight of 2014.07 g/mol, XLogP of 30.65, 1 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione is sourced from PubChem (CID 161327069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).