5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene

C190H118N18 — CID 160620496

IUPAC5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene
SMILESCC(C)(C)c1c2cc3nc4c(nc3cc2c(C(C)(C)C)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21)C1c2ccccc2C4c2ccccc21.[C-]#[N+]c1c2cc3nc4c(nc3cc2c(C#N)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21)C1c2ccccc2C4c2ccccc21.c1ccc(-c2c3cc4nc5c(nc4cc3c(-c3ccccc3)c3nc4c(nc23)C2c3ccccc3C4c3ccccc32)C2c3ccccc3C5c3ccccc32)cc1.c1ccc2c(c1)C1c3ccccc3C2c2nc3cc4cc5nc6c(nc5cc4cc3nc21)C1c2ccccc2C6c2ccccc21
InChIInChI=1S/C54H32N4.C50H40N4.C44H22N6.C42H24N4/c1-3-15-29(16-4-1)43-39-27-41-42(56-52-46-33-21-9-7-19-31(33)45(51(52)55-41)32-20-8-10-22-34(32)46)28-40(39)44(30-17-5-2-6-18-30)50-49(43)57-53-47-35-23-11-13-25-37(35)48(54(53)58-50)38-26-14-12-24-36(38)47;1-49(2,3)41-33-23-35-36(52-44-38-27-17-9-7-15-25(27)37(43(44)51-35)26-16-8-10-18-28(26)38)24-34(33)42(50(4,5)6)48-47(41)53-45-39-29-19-11-13-21-31(29)40(46(45)54-48)32-22-14-12-20-30(32)39;1-46-38-30-19-33-32(47-40-34-21-10-2-4-12-23(21)35(41(40)48-33)24-13-5-3-11-22(24)34)18-29(30)31(20-45)39-44(38)50-43-37-27-16-8-6-14-25(27)36(42(43)49-39)26-15-7-9-17-28(26)37;1-2-10-24-23(9-1)35-25-11-3-4-12-26(25)36(24)40-39(35)43-31-17-21-19-33-34(20-22(21)18-32(31)44-40)46-42-38-29-15-7-5-13-27(29)37(41(42)45-33)28-14-6-8-16-30(28)38/h1-28,45-48H;7-24,37-40H,1-6H3;2-19,34-37H;1-20,35-38H
InChIKeyRGQGBJFZYBZENC-UHFFFAOYSA-N
MW2653.16 g/mol
LogP41.15
Rot. Bonds2

About 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene

5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene (PubChem CID 160620496) has the molecular formula C190H118N18 and a molecular weight of 2653.16 g/mol. Its IUPAC name is 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene.

Molecular Properties

Compound Name5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene
PubChem CID160620496
Molecular FormulaC190H118N18
Molecular Weight2653.16 g/mol
Exact Mass2650.98
IUPAC Name5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene
SMILESCC(C)(C)c1c2cc3nc4c(nc3cc2c(C(C)(C)C)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21)C1c2ccccc2C4c2ccccc21.[C-]#[N+]c1c2cc3nc4c(nc3cc2c(C#N)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21)C1c2ccccc2C4c2ccccc21.c1ccc(-c2c3cc4nc5c(nc4cc3c(-c3ccccc3)c3nc4c(nc23)C2c3ccccc3C4c3ccccc32)C2c3ccccc3C5c3ccccc32)cc1.c1ccc2c(c1)C1c3ccccc3C2c2nc3cc4cc5nc6c(nc5cc4cc3nc21)C1c2ccccc2C6c2ccccc21
InChIInChI=1S/C54H32N4.C50H40N4.C44H22N6.C42H24N4/c1-3-15-29(16-4-1)43-39-27-41-42(56-52-46-33-21-9-7-19-31(33)45(51(52)55-41)32-20-8-10-22-34(32)46)28-40(39)44(30-17-5-2-6-18-30)50-49(43)57-53-47-35-23-11-13-25-37(35)48(54(53)58-50)38-26-14-12-24-36(38)47;1-49(2,3)41-33-23-35-36(52-44-38-27-17-9-7-15-25(27)37(43(44)51-35)26-16-8-10-18-28(26)38)24-34(33)42(50(4,5)6)48-47(41)53-45-39-29-19-11-13-21-31(29)40(46(45)54-48)32-22-14-12-20-30(32)39;1-46-38-30-19-33-32(47-40-34-21-10-2-4-12-23(21)35(41(40)48-33)24-13-5-3-11-22(24)34)18-29(30)31(20-45)39-44(38)50-43-37-27-16-8-6-14-25(27)36(42(43)49-39)26-15-7-9-17-28(26)37;1-2-10-24-23(9-1)35-25-11-3-4-12-26(25)36(24)40-39(35)43-31-17-21-19-33-34(20-22(21)18-32(31)44-40)46-42-38-29-15-7-5-13-27(29)37(41(42)45-33)28-14-6-8-16-30(28)38/h1-28,45-48H;7-24,37-40H,1-6H3;2-19,34-37H;1-20,35-38H
InChIKeyRGQGBJFZYBZENC-UHFFFAOYSA-N
XLogP41.15
TPSA234.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002653.16
LogP ≤ 541.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene?
The IUPAC name of 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene (CID 160620496) is 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene.
What is the SMILES notation for 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene?
The canonical SMILES for 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene is CC(C)(C)c1c2cc3nc4c(nc3cc2c(C(C)(C)C)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21)C1c2ccccc2C4c2ccccc21.[C-]#[N+]c1c2cc3nc4c(nc3cc2c(C#N)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21)C1c2ccccc2C4c2ccccc21.c1ccc(-c2c3cc4nc5c(nc4cc3c(-c3ccccc3)c3nc4c(nc23)C2c3ccccc3C4c3ccccc32)C2c3ccccc3C5c3ccccc32)cc1.c1ccc2c(c1)C1c3ccccc3C2c2nc3cc4cc5nc6c(nc5cc4cc3nc21)C1c2ccccc2C6c2ccccc21.
What is the InChIKey of 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene?
The InChIKey is RGQGBJFZYBZENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4.C50H40N4.C44H22N6.C42H24N4/c1-3-15-29(16-4-1)43-39-27-41-42(56-52-46-33-21-9-7-19-31(33)45(51(52)55-41)32-20-8-10-22-34(32)46)28-40(39)44(30-17-5-2-6-18-30)50-49(43)57-53-47-35-23-11-13-25-37(35)48(54(53)58-50)38-26-14-12-24-36(38)47;1-49(2,3)41-33-23-35-36(52-44-38-27-17-9-7-15-25(27)37(43(44)51-35)26-16-8-10-18-28(26)38)24-34(33)42(50(4,5)6)48-47(41)53-45-39-29-19-11-13-21-31(29)40(46(45)54-48)32-22-14-12-20-30(32)39;1-46-38-30-19-33-32(47-40-34-21-10-2-4-12-23(21)35(41(40)48-33)24-13-5-3-11-22(24)34)18-29(30)31(20-45)39-44(38)50-43-37-27-16-8-6-14-25(27)36(42(43)49-39)26-15-7-9-17-28(26)37;1-2-10-24-23(9-1)35-25-11-3-4-12-26(25)36(24)40-39(35)43-31-17-21-19-33-34(20-22(21)18-32(31)44-40)46-42-38-29-15-7-5-13-27(29)37(41(42)45-33)28-14-6-8-16-30(28)38/h1-28,45-48H;7-24,37-40H,1-6H3;2-19,34-37H;1-20,35-38H.
What are the key properties of 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene?
5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene has a molecular weight of 2653.16 g/mol, XLogP of 41.15, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene is sourced from PubChem (CID 160620496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).