5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene

C107H86N14O13 — CID 161172974

IUPAC5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene
SMILESC1=Nc2ccccc2CC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.C1=Nc2ccccc2OCC2(COc3ccccc3N=1)COc1ccccc1N=C=Nc1ccccc1OC2.C1=Nc2ccccc2OCCOc2cc3c(cc2N=1)N=C=Nc1ccccc1OCCO3
InChIInChI=1S/C52H44N6O5.C31H24N4O4.C24H18N4O4/c1-2-14-37-35(13-1)31-36-25-26-49-51(62-47-23-11-6-18-41(47)57-33-55-39-16-4-9-21-45(39)60-49)29-30-52-50(28-27-43(36)59-44-20-8-3-15-38(44)54-32-53-37)61-46-22-10-5-17-40(46)56-34-58-42-19-7-12-24-48(42)63-52;1-5-13-27-23(9-1)32-21-33-24-10-2-6-14-28(24)37-18-31(17-36-27)19-38-29-15-7-3-11-25(29)34-22-35-26-12-4-8-16-30(26)39-20-31;1-3-7-21-17(5-1)25-15-27-19-13-20-24(14-23(19)31-11-9-29-21)32-12-10-30-22-8-4-2-6-18(22)26-16-28-20/h1-24,36,43,49-52H,25-31H2;1-16H,17-20H2;1-8,13-14H,9-12H2
InChIKeyURKXIRHDBQRNKK-UHFFFAOYSA-N
MW1775.95 g/mol
LogP25.48
Rot. Bonds

About 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene

5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene (PubChem CID 161172974) has the molecular formula C107H86N14O13 and a molecular weight of 1775.95 g/mol. Its IUPAC name is 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene.

Molecular Properties

Compound Name5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene
PubChem CID161172974
Molecular FormulaC107H86N14O13
Molecular Weight1775.95 g/mol
Exact Mass1774.65
IUPAC Name5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene
SMILESC1=Nc2ccccc2CC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.C1=Nc2ccccc2OCC2(COc3ccccc3N=1)COc1ccccc1N=C=Nc1ccccc1OC2.C1=Nc2ccccc2OCCOc2cc3c(cc2N=1)N=C=Nc1ccccc1OCCO3
InChIInChI=1S/C52H44N6O5.C31H24N4O4.C24H18N4O4/c1-2-14-37-35(13-1)31-36-25-26-49-51(62-47-23-11-6-18-41(47)57-33-55-39-16-4-9-21-45(39)60-49)29-30-52-50(28-27-43(36)59-44-20-8-3-15-38(44)54-32-53-37)61-46-22-10-5-17-40(46)56-34-58-42-19-7-12-24-48(42)63-52;1-5-13-27-23(9-1)32-21-33-24-10-2-6-14-28(24)37-18-31(17-36-27)19-38-29-15-7-3-11-25(29)34-22-35-26-12-4-8-16-30(26)39-20-31;1-3-7-21-17(5-1)25-15-27-19-13-20-24(14-23(19)31-11-9-29-21)32-12-10-30-22-8-4-2-6-18(22)26-16-28-20/h1-24,36,43,49-52H,25-31H2;1-16H,17-20H2;1-8,13-14H,9-12H2
InChIKeyURKXIRHDBQRNKK-UHFFFAOYSA-N
XLogP25.48
TPSA293.03 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.95
LogP ≤ 525.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene?
The IUPAC name of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene (CID 161172974) is 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene.
What is the SMILES notation for 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene?
The canonical SMILES for 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene is C1=Nc2ccccc2CC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.C1=Nc2ccccc2OCC2(COc3ccccc3N=1)COc1ccccc1N=C=Nc1ccccc1OC2.C1=Nc2ccccc2OCCOc2cc3c(cc2N=1)N=C=Nc1ccccc1OCCO3.
What is the InChIKey of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene?
The InChIKey is URKXIRHDBQRNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N6O5.C31H24N4O4.C24H18N4O4/c1-2-14-37-35(13-1)31-36-25-26-49-51(62-47-23-11-6-18-41(47)57-33-55-39-16-4-9-21-45(39)60-49)29-30-52-50(28-27-43(36)59-44-20-8-3-15-38(44)54-32-53-37)61-46-22-10-5-17-40(46)56-34-58-42-19-7-12-24-48(42)63-52;1-5-13-27-23(9-1)32-21-33-24-10-2-6-14-28(24)37-18-31(17-36-27)19-38-29-15-7-3-11-25(29)34-22-35-26-12-4-8-16-30(26)39-20-31;1-3-7-21-17(5-1)25-15-27-19-13-20-24(14-23(19)31-11-9-29-21)32-12-10-30-22-8-4-2-6-18(22)26-16-28-20/h1-24,36,43,49-52H,25-31H2;1-16H,17-20H2;1-8,13-14H,9-12H2.
What are the key properties of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene?
5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene has a molecular weight of 1775.95 g/mol, XLogP of 25.48, 0 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene;13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];13,16,20,23-tetraoxa-4,6,30,32-tetrazapentacyclo[17.13.0.03,17.07,12.024,29]dotriaconta-1(19),2,4,5,7,9,11,17,24,26,28,30,31-tridecaene is sourced from PubChem (CID 161172974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).