7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione

C62H28N4O2 — CID 134506255

IUPAC7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione
SMILESO=c1c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c%103)c2nc3c%10ccccc%10cc%10cccc(c%103)n12)c4c95)c68)c(=O)n1c7nc2cccc3cc4ccccc4c1c32
InChIInChI=1S/C62H28N4O2/c67-61-45-25-21-41-37-17-15-35-39-19-23-43-55-46(62(68)66-58-34-12-4-2-8-30(34)28-31-9-5-13-47(49(31)58)63-59(43)66)26-22-42(53(39)55)38-18-16-36(52(37)51(35)38)40-20-24-44(56(45)54(40)41)60-64-57-33-11-3-1-7-29(33)27-32-10-6-14-48(50(32)57)65(60)61/h1-28H
InChIKeyBKOGRSCTCFEXCP-UHFFFAOYSA-N
MW860.93 g/mol
LogP14.75
Rot. Bonds

About 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione

7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione (PubChem CID 134506255) has the molecular formula C62H28N4O2 and a molecular weight of 860.93 g/mol. Its IUPAC name is 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione.

Molecular Properties

Compound Name7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione
PubChem CID134506255
Molecular FormulaC62H28N4O2
Molecular Weight860.93 g/mol
Exact Mass860.22
IUPAC Name7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione
SMILESO=c1c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c%103)c2nc3c%10ccccc%10cc%10cccc(c%103)n12)c4c95)c68)c(=O)n1c7nc2cccc3cc4ccccc4c1c32
InChIInChI=1S/C62H28N4O2/c67-61-45-25-21-41-37-17-15-35-39-19-23-43-55-46(62(68)66-58-34-12-4-2-8-30(34)28-31-9-5-13-47(49(31)58)63-59(43)66)26-22-42(53(39)55)38-18-16-36(52(37)51(35)38)40-20-24-44(56(45)54(40)41)60-64-57-33-11-3-1-7-29(33)27-32-10-6-14-48(50(32)57)65(60)61/h1-28H
InChIKeyBKOGRSCTCFEXCP-UHFFFAOYSA-N
XLogP14.75
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.93
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
CID 58185795
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one;ethane
CID 157262786
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 160610388
21,48-dibromo-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione
CID 59006110
15,17-di(carbazol-9-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 121248140
3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
CID 21019087
9-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 140586831
16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one
CID 70837075
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510

Frequently Asked Questions

What is the IUPAC name of 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione?
The IUPAC name of 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione (CID 134506255) is 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione.
What is the SMILES notation for 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione?
The canonical SMILES for 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione is O=c1c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c%103)c2nc3c%10ccccc%10cc%10cccc(c%103)n12)c4c95)c68)c(=O)n1c7nc2cccc3cc4ccccc4c1c32.
What is the InChIKey of 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione?
The InChIKey is BKOGRSCTCFEXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H28N4O2/c67-61-45-25-21-41-37-17-15-35-39-19-23-43-55-46(62(68)66-58-34-12-4-2-8-30(34)28-31-9-5-13-47(49(31)58)63-59(43)66)26-22-42(53(39)55)38-18-16-36(52(37)51(35)38)40-20-24-44(56(45)54(40)41)60-64-57-33-11-3-1-7-29(33)27-32-10-6-14-48(50(32)57)65(60)61/h1-28H.
What are the key properties of 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione?
7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione has a molecular weight of 860.93 g/mol, XLogP of 14.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione is sourced from PubChem (CID 134506255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).