19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene

C113H70N8 — CID 166896527

About 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene

19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene (PubChem CID 166896527) has the molecular formula C113H70N8 and a molecular weight of 1539.86 g/mol. Its IUPAC name is 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene.

Molecular Properties

• Compound Name: 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene
• PubChem CID: 166896527
• Molecular Formula: C113H70N8
• Molecular Weight: 1539.86 g/mol
• Exact Mass: 1538.57
• IUPAC Name: 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene
• SMILES: C=C(/C=C\C=C(/C)c1ccc2c(c1)c1cc3c4ccccc4n(-c4ccccc4)c3c3c4c(C)c5c(c(C)c4n2c13)c1c2c(cc3c4ccccc4n5c31)c1ccccc1n2-c1ccccc1)n1c2ccccc2c2c3c4c(C)c5c(c(C)c4n4c6ccccc6c(cc21)c34)c1c2c3ccccc3n(-c3ccccc3)c2cc2c3ccccc3n5c21
• InChI: InChI=1S/C113H70N8/c1-60(31-30-32-61(2)114-89-51-28-21-44-75(89)98-92(114)58-82-73-42-19-26-49-87(73)118-104-63(4)95-101-99-76-45-22-29-52-90(76)115(67-33-10-7-11-34-67)93(99)59-83-74-43-20-27-50-88(74)119(109(83)101)105(95)62(3)94(104)100(98)108(82)118)66-53-54-91-77(55-66)81-57-79-71-40-17-24-47-85(71)117(69-37-14-9-15-38-69)111(79)103-97-64(5)106-96(65(6)107(97)121(91)113(81)103)102-110-78(56-80-72-41-18-25-48-86(72)120(106)112(80)102)70-39-16-23-46-84(70)116(110)68-35-12-8-13-36-68/h7-59H,2H2,1,3-6H3/b32-30-,60-31+
• InChIKey: PQUNYWVKKTWFMB-PEHLNURFSA-N
• XLogP: 30.05
• TPSA: 37.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1539.86
LogP ≤ 5	30.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene?

The IUPAC name of 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene (CID 166896527) is 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene.

What is the SMILES notation for 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene?

The canonical SMILES for 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene is C=C(/C=C\C=C(/C)c1ccc2c(c1)c1cc3c4ccccc4n(-c4ccccc4)c3c3c4c(C)c5c(c(C)c4n2c13)c1c2c(cc3c4ccccc4n5c31)c1ccccc1n2-c1ccccc1)n1c2ccccc2c2c3c4c(C)c5c(c(C)c4n4c6ccccc6c(cc21)c34)c1c2c3ccccc3n(-c3ccccc3)c2cc2c3ccccc3n5c21.

What is the InChIKey of 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene?

The InChIKey is PQUNYWVKKTWFMB-PEHLNURFSA-N. The full InChI is InChI=1S/C113H70N8/c1-60(31-30-32-61(2)114-89-51-28-21-44-75(89)98-92(114)58-82-73-42-19-26-49-87(73)118-104-63(4)95-101-99-76-45-22-29-52-90(76)115(67-33-10-7-11-34-67)93(99)59-83-74-43-20-27-50-88(74)119(109(83)101)105(95)62(3)94(104)100(98)108(82)118)66-53-54-91-77(55-66)81-57-79-71-40-17-24-47-85(71)117(69-37-14-9-15-38-69)111(79)103-97-64(5)106-96(65(6)107(97)121(91)113(81)103)102-110-78(56-80-72-41-18-25-48-86(72)120(106)112(80)102)70-39-16-23-46-84(70)116(110)68-35-12-8-13-36-68/h7-59H,2H2,1,3-6H3/b32-30-,60-31+.

What are the key properties of 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene?

19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene has a molecular weight of 1539.86 g/mol, XLogP of 30.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(2E,4Z)-6-(3,25-dimethyl-35-phenyl-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)hepta-2,4,6-trien-2-yl]-3,25-dimethyl-7,29-diphenyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17(22),18,20,24,27,30,32,34,36,38(45),39,41,43-henicosaene is sourced from PubChem (CID 166896527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).