3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone

C56H34N4O4 — CID 101126240

IUPAC3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone
SMILESO=c1[nH]c2ccc3ccccc3c2c2c(ccc3ccccc32)[nH]c(=O)c2cccc3c2-c2c1cccc2c(=O)[nH]c1ccc2ccccc2c1c1c(ccc2ccccc21)[nH]c3=O
InChIInChI=1S/C56H34N4O4/c61-53-39-19-9-21-41-47(39)48-40(54(62)58-44-28-24-32-12-2-6-16-36(32)50(44)49-35-15-5-1-11-31(35)23-27-43(49)57-53)20-10-22-42(48)56(64)60-46-30-26-34-14-4-8-18-38(34)52(46)51-37-17-7-3-13-33(37)25-29-45(51)59-55(41)63/h1-30H,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKeyZISSTWDKBRQDPC-UHFFFAOYSA-N
MW826.91 g/mol
LogP11.89
Rot. Bonds

About 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone

3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone (PubChem CID 101126240) has the molecular formula C56H34N4O4 and a molecular weight of 826.91 g/mol. Its IUPAC name is 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone.

Molecular Properties

Compound Name3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone
PubChem CID101126240
Molecular FormulaC56H34N4O4
Molecular Weight826.91 g/mol
Exact Mass826.26
IUPAC Name3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone
SMILESO=c1[nH]c2ccc3ccccc3c2c2c(ccc3ccccc32)[nH]c(=O)c2cccc3c2-c2c1cccc2c(=O)[nH]c1ccc2ccccc2c1c1c(ccc2ccccc21)[nH]c3=O
InChIInChI=1S/C56H34N4O4/c61-53-39-19-9-21-41-47(39)48-40(54(62)58-44-28-24-32-12-2-6-16-36(32)50(44)49-35-15-5-1-11-31(35)23-27-43(49)57-53)20-10-22-42(48)56(64)60-46-30-26-34-14-4-8-18-38(34)52(46)51-37-17-7-3-13-33(37)25-29-45(51)59-55(41)63/h1-30H,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKeyZISSTWDKBRQDPC-UHFFFAOYSA-N
XLogP11.89
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.91
LogP ≤ 511.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone with MolForge

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Related Compounds

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13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
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3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone?
The IUPAC name of 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone (CID 101126240) is 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone.
What is the SMILES notation for 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone?
The canonical SMILES for 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone is O=c1[nH]c2ccc3ccccc3c2c2c(ccc3ccccc32)[nH]c(=O)c2cccc3c2-c2c1cccc2c(=O)[nH]c1ccc2ccccc2c1c1c(ccc2ccccc21)[nH]c3=O.
What is the InChIKey of 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone?
The InChIKey is ZISSTWDKBRQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4O4/c61-53-39-19-9-21-41-47(39)48-40(54(62)58-44-28-24-32-12-2-6-16-36(32)50(44)49-35-15-5-1-11-31(35)23-27-43(49)57-53)20-10-22-42(48)56(64)60-46-30-26-34-14-4-8-18-38(34)52(46)51-37-17-7-3-13-33(37)25-29-45(51)59-55(41)63/h1-30H,(H,57,61)(H,58,62)(H,59,63)(H,60,64).
What are the key properties of 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone?
3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone has a molecular weight of 826.91 g/mol, XLogP of 11.89, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone is sourced from PubChem (CID 101126240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).