13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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

C138H110N18O18 — CID 162001338

IUPAC13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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=Nc2ccccc2OC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.C1=Nc2ccccc2OCC(C2COc3ccccc3N=C=Nc3ccccc3OC2)COc2ccccc2N=1.C1=Nc2ccccc2OCC2(COc3ccccc3N=1)COc1ccccc1N=C=Nc1ccccc1OC2.C1=Nc2ccccc2OCCOc2cc3c(cc2N=1)N=C=Nc1ccccc1OCCO3
InChIInChI=1S/C51H42N6O6.C32H26N4O4.C31H24N4O4.C24H18N4O4/c1-7-19-40-34(13-1)52-31-53-35-14-2-8-20-41(35)59-47-27-28-49-51(63-45-24-12-6-18-39(45)57-33-55-37-16-4-10-22-43(37)61-49)30-29-50-48(26-25-46(47)58-40)60-42-21-9-3-15-36(42)54-32-56-38-17-5-11-23-44(38)62-50;1-5-13-29-25(9-1)33-21-34-26-10-2-6-14-30(26)38-18-23(17-37-29)24-19-39-31-15-7-3-11-27(31)35-22-36-28-12-4-8-16-32(28)40-20-24;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/h1-24,46-51H,25-30H2;1-16,23-24H,17-20H2;1-16H,17-20H2;1-8,13-14H,9-12H2
InChIKeyYSGGWAQXWKEJEQ-UHFFFAOYSA-N
MW2308.51 g/mol
LogP32.51
Rot. Bonds1

About 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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

13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 162001338) has the molecular formula C138H110N18O18 and a molecular weight of 2308.51 g/mol. Its IUPAC name is 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 Name13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 CID162001338
Molecular FormulaC138H110N18O18
Molecular Weight2308.51 g/mol
Exact Mass2306.82
IUPAC Name13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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=Nc2ccccc2OC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.C1=Nc2ccccc2OCC(C2COc3ccccc3N=C=Nc3ccccc3OC2)COc2ccccc2N=1.C1=Nc2ccccc2OCC2(COc3ccccc3N=1)COc1ccccc1N=C=Nc1ccccc1OC2.C1=Nc2ccccc2OCCOc2cc3c(cc2N=1)N=C=Nc1ccccc1OCCO3
InChIInChI=1S/C51H42N6O6.C32H26N4O4.C31H24N4O4.C24H18N4O4/c1-7-19-40-34(13-1)52-31-53-35-14-2-8-20-41(35)59-47-27-28-49-51(63-45-24-12-6-18-39(45)57-33-55-37-16-4-10-22-43(37)61-49)30-29-50-48(26-25-46(47)58-40)60-42-21-9-3-15-36(42)54-32-56-38-17-5-11-23-44(38)62-50;1-5-13-29-25(9-1)33-21-34-26-10-2-6-14-30(26)38-18-23(17-37-29)24-19-39-31-15-7-3-11-27(31)35-22-36-28-12-4-8-16-32(28)40-20-24;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/h1-24,46-51H,25-30H2;1-16,23-24H,17-20H2;1-16H,17-20H2;1-8,13-14H,9-12H2
InChIKeyYSGGWAQXWKEJEQ-UHFFFAOYSA-N
XLogP32.51
TPSA388.62 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds1
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002308.51
LogP ≤ 532.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 162001338) is 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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=Nc2ccccc2OC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.C1=Nc2ccccc2OCC(C2COc3ccccc3N=C=Nc3ccccc3OC2)COc2ccccc2N=1.C1=Nc2ccccc2OCC2(COc3ccccc3N=1)COc1ccccc1N=C=Nc1ccccc1OC2.C1=Nc2ccccc2OCCOc2cc3c(cc2N=1)N=C=Nc1ccccc1OCCO3.
What is the InChIKey of 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 YSGGWAQXWKEJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N6O6.C32H26N4O4.C31H24N4O4.C24H18N4O4/c1-7-19-40-34(13-1)52-31-53-35-14-2-8-20-41(35)59-47-27-28-49-51(63-45-24-12-6-18-39(45)57-33-55-37-16-4-10-22-43(37)61-49)30-29-50-48(26-25-46(47)58-40)60-42-21-9-3-15-36(42)54-32-56-38-17-5-11-23-44(38)62-50;1-5-13-29-25(9-1)33-21-34-26-10-2-6-14-30(26)38-18-23(17-37-29)24-19-39-31-15-7-3-11-27(31)35-22-36-28-12-4-8-16-32(28)40-20-24;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/h1-24,46-51H,25-30H2;1-16,23-24H,17-20H2;1-16H,17-20H2;1-8,13-14H,9-12H2.
What are the key properties of 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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?
13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 2308.51 g/mol, XLogP of 32.51, 1 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaen-13-yl)-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene;5,21,26,42,47,63-hexaoxa-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 162001338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).